Herein,we report a Pd-catalyzed mono-a-arylation reaction for pyridine benzylic functionalization.This approach serves as an efficient alternative to synthesize di-heteroaryl acetates in good yields and selectivities....Herein,we report a Pd-catalyzed mono-a-arylation reaction for pyridine benzylic functionalization.This approach serves as an efficient alternative to synthesize di-heteroaryl acetates in good yields and selectivities.Moreover,the method is applicable to heteroa ryl substrate combinations,and exhibits great functional group tolerance.A streamlined protocol also enables the rapid synthesis of diheteroaryl ketones.The synthetic value was also demonstrated by scale-up experiments.展开更多
A general and efficient coupling of aryl bromides with diethyl malonate is presented. The reaction provided the α-arylated diethyl malonates in moderate to good yields with a low loading of CUC12(5%, molar fraction...A general and efficient coupling of aryl bromides with diethyl malonate is presented. The reaction provided the α-arylated diethyl malonates in moderate to good yields with a low loading of CUC12(5%, molar fraction) and 8-hydroxyquinoline(5% , molar fraction). This method has good compatibility for a wide range of aryl bromides.展开更多
An environmental benign procedure for synthesis of 2-(N-formyl)-5-aryl/aryloxymethyl-1,3,4-thiadiazoles has been developed by reaction of 2-amino-5-aryl/aryloxymethyl-1,3,4-thiadiazoles with formic acid in PEG-400.The...An environmental benign procedure for synthesis of 2-(N-formyl)-5-aryl/aryloxymethyl-1,3,4-thiadiazoles has been developed by reaction of 2-amino-5-aryl/aryloxymethyl-1,3,4-thiadiazoles with formic acid in PEG-400.The key advantages of this protocol are the shorter reaction time,higher yields,lower cost,simple workup,and environment-friendly compared to conventional organic solvent reaction.The present method does not involve any hazardous organic solvent or catalyst.展开更多
Eleven new 1-{5-[4-(benzyloxy)phenyl]-3-methyl-4,5-dihydropyrazol-l-yl} oxime ester dcrivatives were synthesized and characterized by elemental analysis, HRMS, ^1H NMR data. All the compounds were screened for their...Eleven new 1-{5-[4-(benzyloxy)phenyl]-3-methyl-4,5-dihydropyrazol-l-yl} oxime ester dcrivatives were synthesized and characterized by elemental analysis, HRMS, ^1H NMR data. All the compounds were screened for their antibacterial potential in vitro against Bacillus subtilis, Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa. The results indicate that compounds 8c and 8f possess potent activity with the minimum inhibitory concentrations(MIC) of 1.562--3.125 ug/mL against all the four bacteria. Compounds 8c, 8e and 8f show moderate inhibition against the DNA gyrase(IC50=1.9--2.5 ug/mL). On the basis of the biological activities, structure-activity relationship was discussed.展开更多
Two 2-aryl imidazo [2,1-a] isoquinolines were synthesized and tested for pregnancy terminating activities. Both of them are new compounds and their structures were confirmed by IR, (HNMR)-H-1, MS and elemental analysi...Two 2-aryl imidazo [2,1-a] isoquinolines were synthesized and tested for pregnancy terminating activities. Both of them are new compounds and their structures were confirmed by IR, (HNMR)-H-1, MS and elemental analysis. They both showed high activities in NIH mice.展开更多
Coumarins occupy an important place in the realm of natural products and synthetic organic chemistry. A fast and highly efficient green method for synthesizing 3-aryl coumarin derivatives from salicylaldehyde and phen...Coumarins occupy an important place in the realm of natural products and synthetic organic chemistry. A fast and highly efficient green method for synthesizing 3-aryl coumarin derivatives from salicylaldehyde and phenyl acetyl chloride in the presence of tetrahydrofuran and K2CO3 using ultrasound irradiation is reported. Ultrasound assisted reactions have resulted in better yields and faster reaction time of the desired products than when prepared under conventional conditions. The resulting coumarin derivatives were characterized by IR spectrum.展开更多
Native amino-directed palladium-catalyzed C(sp^(3))-H activation/functionalization has been developed for modification ofα-amino acids and peptides.Herein a palladium(Ⅱ)-catalyzed C(sp^(2))-H arylation ofα-amino-β...Native amino-directed palladium-catalyzed C(sp^(3))-H activation/functionalization has been developed for modification ofα-amino acids and peptides.Herein a palladium(Ⅱ)-catalyzed C(sp^(2))-H arylation ofα-amino-β-aryl esters has been disclosed,using the native amino as the directing group.A variety of chiralα-amino-β-aryl esters can be functionalized to give the corresponding ortho-substituted mono-and di-arylated products.展开更多
In searching for effective anticonvulsant agents,fourteen 6-aryl-4.5-di- hydro-3(2H)pyridazinones.fifteen 6-aryl-3(2H)pyridazinones,and seventeen 3-GABA derivatives of 6-aryIpyridazines have been synthesized,and evalu...In searching for effective anticonvulsant agents,fourteen 6-aryl-4.5-di- hydro-3(2H)pyridazinones.fifteen 6-aryl-3(2H)pyridazinones,and seventeen 3-GABA derivatives of 6-aryIpyridazines have been synthesized,and evaluated in mice for the ability to antagonize maximal electroshock seizure(MES).The ED_(50) values showed that 6-(2′,4′- dichlorophenyt)-3(2H)pyridazinone was the most potent anticonvulsant among these corn- pounds(ED_(50)=10.15 mg/kg).The structure-activity relationships of the aryl pyridazinones were studied.The result showed that:(1)the higher the value of the hydrophobic parameter л of the substituent on the phenyl ring.the more potent the anticonvulsant activity of the corn- pound.and(2)only the compounds with an electron withdrawing substituent on the phenyl ring exhibited appreciable anticonvulsant activity.展开更多
In our synthetic studies toward huperzine A, a diastereoselective α'-alkylation of the α-amido-γ-methyl hexenone 4 was real- ized through a dianion intermediate which significantly enhanced the reactivity. Under t...In our synthetic studies toward huperzine A, a diastereoselective α'-alkylation of the α-amido-γ-methyl hexenone 4 was real- ized through a dianion intermediate which significantly enhanced the reactivity. Under the attempted Heck reaction conditions, an unexpected and unprecedented palladium-catalyzed intramolecular T-arylation of 3 was observed, which generated 18 with bicyclo[3.3, l]nonane framework in satisfactory yield.展开更多
Esters are abundant in natural and synthetic products and their conversion into primary alcohols holds great importance in fine chemical synthesis.However,achieving asymmetric hydrogenation(AH)of racemic esters with r...Esters are abundant in natural and synthetic products and their conversion into primary alcohols holds great importance in fine chemical synthesis.However,achieving asymmetric hydrogenation(AH)of racemic esters with remote stereocenters via kinetic resolution(KR)remains a formidable challenge due to the difficulties associated with discerning spatially distant stereocenters.To address this issue,we have designed a hydroxy-assisted strategy that introduces a hydroxy group into racemicβ-aryl esters to facilitate hydrogenation and enhance chiral discrimination through a lactone form.By employing chiral Ir-SpiroPAP catalysts,we achieved exceptional AH of racemic 4-substituted chroman-2-ones,lactone form of ortho-hydroxylatedβ-aryl esters,via KR,resulting in impressive selectivity factor(s)values of up to 600.This approach exhibited significant efficacy for racemic chroman-2-ones containingβ-aryl,alkenyl,alkynyl,and alkyl groups,enabling the synthesis of chiralγ-aryl primary alcohols and the recovery of chiralβ-aryl esters or chroman-2-ones,typically difficult to access using existing methods.The scalability and broad synthetic applications of this method were exemplified by successfully synthesizing chiral drugs(R)-fesoterodine and enrasentan,alongside various chiral intermediates essential for producing chiral drugs and natural products.These promising results highlight the potential of this approach as a powerful tool for synthesizing valuable chiral compounds.展开更多
An efficient visible-light-induced radical cascade azidation/cyclization of 2-aryl indoles with trimethylsilyl azide(TMSN3)has been developed using organic dye Rose Bengal as the photocatalyst.This method did not requ...An efficient visible-light-induced radical cascade azidation/cyclization of 2-aryl indoles with trimethylsilyl azide(TMSN3)has been developed using organic dye Rose Bengal as the photocatalyst.This method did not require metal catalysts and additives,and used air as the oxidant to obtain diverse indolo[2,1-a]isoquinolin-6(5H)-ones in moderate to good yields.Mechanistic studies demonstrated that the reaction proceeded via a radical pathway.展开更多
A library of novel 3-aryl isoindolinone derivatives with aromatic amino acid derivative fragments was designed and synthesized. Two synthetic routes were employed to construct 3-aryl isoindolinone ring system for diff...A library of novel 3-aryl isoindolinone derivatives with aromatic amino acid derivative fragments was designed and synthesized. Two synthetic routes were employed to construct 3-aryl isoindolinone ring system for different amino acid derivatives.展开更多
14-Aryl or alkyl-14H-dibenzo[a,j]xanthenes were prepared by condensation of 2-naphthol and aldehydes in the presence of Mg(HSO4)2 as an efficient, cheap, readily available and eco-friendly catalyst. This procedure h...14-Aryl or alkyl-14H-dibenzo[a,j]xanthenes were prepared by condensation of 2-naphthol and aldehydes in the presence of Mg(HSO4)2 as an efficient, cheap, readily available and eco-friendly catalyst. This procedure has the advantages of high yields, easy work-up, short reaction times, and green conditions.展开更多
A highly efficient and environmentally benign protocol for the synthesis of 2-amino-5,7-dimethoxy-4- aryl/alkyl-4H-chromene-3-carbonitrile derivatives by one-pot three-component coupling reacting of aromatic aldehydes...A highly efficient and environmentally benign protocol for the synthesis of 2-amino-5,7-dimethoxy-4- aryl/alkyl-4H-chromene-3-carbonitrile derivatives by one-pot three-component coupling reacting of aromatic aldehydes, malononitrile and 3,5-dimethoxy phenol under reflux condition has been developed in aqueous EtOH media using Na2O-Al2O3-P2O5 glass-ceramic system.展开更多
A new synthetic route leading to α-(2-(6-methoxynaphthy1))-propionic acid has ben developed. Successive one-step preparation of the appropriate α-aryl propionitrile from the aryl halides with propionitrile by photo-...A new synthetic route leading to α-(2-(6-methoxynaphthy1))-propionic acid has ben developed. Successive one-step preparation of the appropriate α-aryl propionitrile from the aryl halides with propionitrile by photo-SRN1 procedure followed by hydrolysis gives the desired α-aryl propionic acid in excellent total yield. The photostimulated reaction of 2-bromonaph-thalene with acetonitrile or propionitrile in KNH2-NH3 solution to form the corresponding nucleophilic substitution product occurs with quantum yields considerably in excess of unit, while the pseudo-first-order rate constants of the photo-SRN1 are 30.9 and 47.0×10-5mol·s-1, respectively. Definite evidence to support the excitation of ground CTC and electron transfer from anion to ArX within the complex comes from the observation of the same φ>200 and φ>313 as well as MO calculation.展开更多
Fourteen new 1-acyl-5-aryl biurets were synthesized by the reaction of aryl ureas with acylisocynantes. The latter was obtained from acyl. chloride and lead cyanate in dichloromethane, using pyridine as catalyst. The ...Fourteen new 1-acyl-5-aryl biurets were synthesized by the reaction of aryl ureas with acylisocynantes. The latter was obtained from acyl. chloride and lead cyanate in dichloromethane, using pyridine as catalyst. The structures of compounds 3a-n were confirmed by IR, H-1 NMR and MS spectra.展开更多
Using a catalytic amount of Nal and a stoichiometric oxidant Oxone-@,a convenient procedure has been developed for the catalytic oxidative 1,2-shift of arylalkenes in CH3CN/H2O at room temperature,which provides the c...Using a catalytic amount of Nal and a stoichiometric oxidant Oxone-@,a convenient procedure has been developed for the catalytic oxidative 1,2-shift of arylalkenes in CH3CN/H2O at room temperature,which provides the corresponding α-aryl ketones in moderate to good yields.In this protocol,sodium iodide is first oxidized into hypoiodous acid,which reacts with arylalkene to afford iodohydrin.Then,the iodohydrin is transformed into the α-aryl ketone via an oxidative 1,2-shift rearrangement.展开更多
A straightforward and effective procedure for the synthesis of 14-aryl(alkyl)-14H-dibenzo[aj]xanthenes was described using a catalytic amount of molecular iodine under microwave irradiation to afford the correspondi...A straightforward and effective procedure for the synthesis of 14-aryl(alkyl)-14H-dibenzo[aj]xanthenes was described using a catalytic amount of molecular iodine under microwave irradiation to afford the corresponding xanthenes in good yields.展开更多
In order to clarify the structural requirement of pregnancy-terminating drugs, the quantitative structure-activity relationship (QSAR) of 2-aryl imidazo[2,1-a]isoquinolines was studied on the basis of quantum mechanic...In order to clarify the structural requirement of pregnancy-terminating drugs, the quantitative structure-activity relationship (QSAR) of 2-aryl imidazo[2,1-a]isoquinolines was studied on the basis of quantum mechanical calculation and multiple regression analysis. A Good correlation equation was obtained (r2=0.925, q2=0.871). Some new compounds were designed according to the equation. Two of them, compounds 21 and 22, were synthesized and evaluated in NIH mice. The results showed that the difference of activity between 21 (median effective dose ED50=0.943 mg/kg/day) and 22 (ED50=1.099 mg/kg/day) was small and both of them were potent. It is also agreed with the computational results. Compared with L14105 which is the most potent pregnancy-terminating agent, these two compounds possess high activity. The evaluation of the anti-implanting activity showed that they were 100% effective at tested dosage 50.0, 25.0, 12.5 mg/kg/day×3 days in oral administration, which proved the both of them had anti-implanting activity and low first-pass effects.展开更多
基金support by the National Natural Science Foundation of China (No.21702013)Beijing Natural Science Foundation (No.2184115)the Fundamental Research Funds from the Central Universities (Nos.XK1802-6,buctrc201721) in Beijing University of Chemical Technology
文摘Herein,we report a Pd-catalyzed mono-a-arylation reaction for pyridine benzylic functionalization.This approach serves as an efficient alternative to synthesize di-heteroaryl acetates in good yields and selectivities.Moreover,the method is applicable to heteroa ryl substrate combinations,and exhibits great functional group tolerance.A streamlined protocol also enables the rapid synthesis of diheteroaryl ketones.The synthetic value was also demonstrated by scale-up experiments.
基金Supported by the National Natural Science Foundation of China(Nos.21572215, 21602215).
文摘A general and efficient coupling of aryl bromides with diethyl malonate is presented. The reaction provided the α-arylated diethyl malonates in moderate to good yields with a low loading of CUC12(5%, molar fraction) and 8-hydroxyquinoline(5% , molar fraction). This method has good compatibility for a wide range of aryl bromides.
基金support from the Natural Science Foundation of Gansu Province(No.3ZS061- A25-019)the Scientific Research fund of Gansu Provincial Education Department(No.0601-25)
文摘An environmental benign procedure for synthesis of 2-(N-formyl)-5-aryl/aryloxymethyl-1,3,4-thiadiazoles has been developed by reaction of 2-amino-5-aryl/aryloxymethyl-1,3,4-thiadiazoles with formic acid in PEG-400.The key advantages of this protocol are the shorter reaction time,higher yields,lower cost,simple workup,and environment-friendly compared to conventional organic solvent reaction.The present method does not involve any hazardous organic solvent or catalyst.
基金the Student Research Train Project of Anhui University of Technology(No.08021)
文摘Eleven new 1-{5-[4-(benzyloxy)phenyl]-3-methyl-4,5-dihydropyrazol-l-yl} oxime ester dcrivatives were synthesized and characterized by elemental analysis, HRMS, ^1H NMR data. All the compounds were screened for their antibacterial potential in vitro against Bacillus subtilis, Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa. The results indicate that compounds 8c and 8f possess potent activity with the minimum inhibitory concentrations(MIC) of 1.562--3.125 ug/mL against all the four bacteria. Compounds 8c, 8e and 8f show moderate inhibition against the DNA gyrase(IC50=1.9--2.5 ug/mL). On the basis of the biological activities, structure-activity relationship was discussed.
文摘Two 2-aryl imidazo [2,1-a] isoquinolines were synthesized and tested for pregnancy terminating activities. Both of them are new compounds and their structures were confirmed by IR, (HNMR)-H-1, MS and elemental analysis. They both showed high activities in NIH mice.
文摘Coumarins occupy an important place in the realm of natural products and synthetic organic chemistry. A fast and highly efficient green method for synthesizing 3-aryl coumarin derivatives from salicylaldehyde and phenyl acetyl chloride in the presence of tetrahydrofuran and K2CO3 using ultrasound irradiation is reported. Ultrasound assisted reactions have resulted in better yields and faster reaction time of the desired products than when prepared under conventional conditions. The resulting coumarin derivatives were characterized by IR spectrum.
基金supported by the National Key Research and Development Program of China(No.2018YFA0704502)the National Natural Science Foundation of China(Nos.21871261,21931011)Fujian Science&Technology Innovation Laboratory for Optoelectronic Information of China(No.2021ZZ105).
文摘Native amino-directed palladium-catalyzed C(sp^(3))-H activation/functionalization has been developed for modification ofα-amino acids and peptides.Herein a palladium(Ⅱ)-catalyzed C(sp^(2))-H arylation ofα-amino-β-aryl esters has been disclosed,using the native amino as the directing group.A variety of chiralα-amino-β-aryl esters can be functionalized to give the corresponding ortho-substituted mono-and di-arylated products.
文摘In searching for effective anticonvulsant agents,fourteen 6-aryl-4.5-di- hydro-3(2H)pyridazinones.fifteen 6-aryl-3(2H)pyridazinones,and seventeen 3-GABA derivatives of 6-aryIpyridazines have been synthesized,and evaluated in mice for the ability to antagonize maximal electroshock seizure(MES).The ED_(50) values showed that 6-(2′,4′- dichlorophenyt)-3(2H)pyridazinone was the most potent anticonvulsant among these corn- pounds(ED_(50)=10.15 mg/kg).The structure-activity relationships of the aryl pyridazinones were studied.The result showed that:(1)the higher the value of the hydrophobic parameter л of the substituent on the phenyl ring.the more potent the anticonvulsant activity of the corn- pound.and(2)only the compounds with an electron withdrawing substituent on the phenyl ring exhibited appreciable anticonvulsant activity.
基金supported by the National Natural Science Foundation of China (20902101 & 21172246)National Basic Research Program of China (973 Program) (2010CB833206)
文摘In our synthetic studies toward huperzine A, a diastereoselective α'-alkylation of the α-amido-γ-methyl hexenone 4 was real- ized through a dianion intermediate which significantly enhanced the reactivity. Under the attempted Heck reaction conditions, an unexpected and unprecedented palladium-catalyzed intramolecular T-arylation of 3 was observed, which generated 18 with bicyclo[3.3, l]nonane framework in satisfactory yield.
基金supported by the National Key R&D Program of China(grant no.2021YFA1500200)the National Natural Science Foundation of China(grant nos.92056105,92256303,22221002,and 22188101)the Fundamental Research Funds for the Central Universities,China,and the Haihe Laboratory of Sustainable Chemical Transformations,China.
文摘Esters are abundant in natural and synthetic products and their conversion into primary alcohols holds great importance in fine chemical synthesis.However,achieving asymmetric hydrogenation(AH)of racemic esters with remote stereocenters via kinetic resolution(KR)remains a formidable challenge due to the difficulties associated with discerning spatially distant stereocenters.To address this issue,we have designed a hydroxy-assisted strategy that introduces a hydroxy group into racemicβ-aryl esters to facilitate hydrogenation and enhance chiral discrimination through a lactone form.By employing chiral Ir-SpiroPAP catalysts,we achieved exceptional AH of racemic 4-substituted chroman-2-ones,lactone form of ortho-hydroxylatedβ-aryl esters,via KR,resulting in impressive selectivity factor(s)values of up to 600.This approach exhibited significant efficacy for racemic chroman-2-ones containingβ-aryl,alkenyl,alkynyl,and alkyl groups,enabling the synthesis of chiralγ-aryl primary alcohols and the recovery of chiralβ-aryl esters or chroman-2-ones,typically difficult to access using existing methods.The scalability and broad synthetic applications of this method were exemplified by successfully synthesizing chiral drugs(R)-fesoterodine and enrasentan,alongside various chiral intermediates essential for producing chiral drugs and natural products.These promising results highlight the potential of this approach as a powerful tool for synthesizing valuable chiral compounds.
基金Project supported by the Scientific Research Foundation of Hunan Provincial Education Department(No.23B0650)the Natural Science Foundation of Hunan Province(No.2022JJ30418)+1 种基金the Key Scientific Research Foundation of Hunan University of Arts and Science(No.22ZD04)the Innovation and Entrepreneurship Training Program for College Students of Hunan University of Arts and Science(No.XDC202318)。
文摘An efficient visible-light-induced radical cascade azidation/cyclization of 2-aryl indoles with trimethylsilyl azide(TMSN3)has been developed using organic dye Rose Bengal as the photocatalyst.This method did not require metal catalysts and additives,and used air as the oxidant to obtain diverse indolo[2,1-a]isoquinolin-6(5H)-ones in moderate to good yields.Mechanistic studies demonstrated that the reaction proceeded via a radical pathway.
基金Supported by the National Natural Science Foundation of China(No.81072526) and the Fund of the Department of Science and Technology of Jilin Province of China(No.20106039).
文摘A library of novel 3-aryl isoindolinone derivatives with aromatic amino acid derivative fragments was designed and synthesized. Two synthetic routes were employed to construct 3-aryl isoindolinone ring system for different amino acid derivatives.
基金Financial support for this work by the Research Council of Yazd University is gratefully acknowledged
文摘14-Aryl or alkyl-14H-dibenzo[a,j]xanthenes were prepared by condensation of 2-naphthol and aldehydes in the presence of Mg(HSO4)2 as an efficient, cheap, readily available and eco-friendly catalyst. This procedure has the advantages of high yields, easy work-up, short reaction times, and green conditions.
基金the Najafabad Branch,Islamic Azad University for financial support of this research
文摘A highly efficient and environmentally benign protocol for the synthesis of 2-amino-5,7-dimethoxy-4- aryl/alkyl-4H-chromene-3-carbonitrile derivatives by one-pot three-component coupling reacting of aromatic aldehydes, malononitrile and 3,5-dimethoxy phenol under reflux condition has been developed in aqueous EtOH media using Na2O-Al2O3-P2O5 glass-ceramic system.
基金Project supported by the National Natural science Foundation of China
文摘A new synthetic route leading to α-(2-(6-methoxynaphthy1))-propionic acid has ben developed. Successive one-step preparation of the appropriate α-aryl propionitrile from the aryl halides with propionitrile by photo-SRN1 procedure followed by hydrolysis gives the desired α-aryl propionic acid in excellent total yield. The photostimulated reaction of 2-bromonaph-thalene with acetonitrile or propionitrile in KNH2-NH3 solution to form the corresponding nucleophilic substitution product occurs with quantum yields considerably in excess of unit, while the pseudo-first-order rate constants of the photo-SRN1 are 30.9 and 47.0×10-5mol·s-1, respectively. Definite evidence to support the excitation of ground CTC and electron transfer from anion to ArX within the complex comes from the observation of the same φ>200 and φ>313 as well as MO calculation.
文摘Fourteen new 1-acyl-5-aryl biurets were synthesized by the reaction of aryl ureas with acylisocynantes. The latter was obtained from acyl. chloride and lead cyanate in dichloromethane, using pyridine as catalyst. The structures of compounds 3a-n were confirmed by IR, H-1 NMR and MS spectra.
基金Financial support from the National Natural Science Foundation of China(No.21072176) is greatly appreciated
文摘Using a catalytic amount of Nal and a stoichiometric oxidant Oxone-@,a convenient procedure has been developed for the catalytic oxidative 1,2-shift of arylalkenes in CH3CN/H2O at room temperature,which provides the corresponding α-aryl ketones in moderate to good yields.In this protocol,sodium iodide is first oxidized into hypoiodous acid,which reacts with arylalkene to afford iodohydrin.Then,the iodohydrin is transformed into the α-aryl ketone via an oxidative 1,2-shift rearrangement.
文摘A straightforward and effective procedure for the synthesis of 14-aryl(alkyl)-14H-dibenzo[aj]xanthenes was described using a catalytic amount of molecular iodine under microwave irradiation to afford the corresponding xanthenes in good yields.
文摘In order to clarify the structural requirement of pregnancy-terminating drugs, the quantitative structure-activity relationship (QSAR) of 2-aryl imidazo[2,1-a]isoquinolines was studied on the basis of quantum mechanical calculation and multiple regression analysis. A Good correlation equation was obtained (r2=0.925, q2=0.871). Some new compounds were designed according to the equation. Two of them, compounds 21 and 22, were synthesized and evaluated in NIH mice. The results showed that the difference of activity between 21 (median effective dose ED50=0.943 mg/kg/day) and 22 (ED50=1.099 mg/kg/day) was small and both of them were potent. It is also agreed with the computational results. Compared with L14105 which is the most potent pregnancy-terminating agent, these two compounds possess high activity. The evaluation of the anti-implanting activity showed that they were 100% effective at tested dosage 50.0, 25.0, 12.5 mg/kg/day×3 days in oral administration, which proved the both of them had anti-implanting activity and low first-pass effects.