Based on Hall et al. electrotopological state indices（EK） of atom types, two quantitative structure-activity relationship（QSAR） models were developed to estimate and predict the action strength（W） of D（OM）（di...Based on Hall et al. electrotopological state indices（EK） of atom types, two quantitative structure-activity relationship（QSAR） models were developed to estimate and predict the action strength（W） of D（OM）（dimethoxy-methyl-amphetamine） for 18 phenyl-isopropyl-amine dopes（PPAD） through linear method（multiple linear regression, MLR） and non-linear method（Back propagation artificial neural network, BP-ANN）. On the basis of EK, the optimal three-parameter（E14, E9, E7） QSAR model of W for 18 PPAD was constructed. The traditional correlation coefficient（R^2） and cross-validation correlation coefficient（Rcv^2） are 0.878 and 0.815, respectively. The result demonstrates that the model is highly reliable（from the point of view of statistics） and has good predictive ability by using R^2, Rcv^2, VIF, FIT, AIC and F tests. Form the three parameters of the model, it is known that the dominant influence factors of inhibited activity are the molecular structure fragments： =CH–（secondary carbon）, =C〈（tertiary carbon atom） in aromatic ring and –O–（phenol ether bond）. The results showed that the structure parameters E14, E9 and E7 have good rationality and efficiency for the W of phenyl-isopropyl-amine dope（PPAD） analogues. A BP-ANN with 3-3-1 architecture was generated by using three electrotopological state index descriptors（E14, E9, E7） appearing in the MLR model, the above descriptors were inputs and its output was action strength（W）. The nonlinear BP-ANN model has better predictive ability compared to the linear MLR model with R^2 and Rcv^2 of leave-one-out（LOO） to be 0.995 and 0.994, respectively. The regression method gave support to the neural network with physical explanation, which offers a more accurate model for QSAR. Those models can be used in the rational design of higher stimulating extent PPAD, which provide meaningful reference information to improve the detection methods of PPAD.展开更多
The title compound [2-hydroxy-5-（4-hydroxy-3-phenyliminomethyl-benzyl）-benzylidene]-phenyl-amine （C27H22N2O2, Mr = 406.47） was synthesized by 5,5′-methylene-bissalicylal- dehyde with aminobenezene, and its crysta...The title compound [2-hydroxy-5-（4-hydroxy-3-phenyliminomethyl-benzyl）-benzylidene]-phenyl-amine （C27H22N2O2, Mr = 406.47） was synthesized by 5,5′-methylene-bissalicylal- dehyde with aminobenezene, and its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to the monoclinic system, space group C2/c with a = 4.4026（6）, b = 1.501（13）, c = 0.95818（12） nm, β = 90.868（2）°, V= 4.2813（9） nm^3, Z= 8, Dc= 1.292 g/cm^3,μ = 0.010, F（000） = 1744, R = 0.0576 and wR = 0.1450 for 3766 observed reflections with I 〉 2σ（I）. X-ray analysis reveals that the molecule has a pair of intramolecular OH…N hydrogen bonds.展开更多
Studies on association effect of HPMBP and different amine extractants (N1923,DOA, TOA) in benzene and association constents of HPMBP and TOA in different diluents were carried out. The association compounds of TOA an...Studies on association effect of HPMBP and different amine extractants (N1923,DOA, TOA) in benzene and association constents of HPMBP and TOA in different diluents were carried out. The association compounds of TOA and amine extractants exist widely,which were associated through hydrogen bond into 1: 1 compounds. The order of association ability (TOA>DOA>N1923) was consistent to their extraction abilities. Therefore, in different diluents, the association order of HPMBP and TOA was toluene>cyclohexane>n-hexane>benzene.展开更多
基金supported by the National Natural Science Foundation of China(21075138)special fund of State Key Laboratory of Structural Chemistry(20160003)
文摘Based on Hall et al. electrotopological state indices（EK） of atom types, two quantitative structure-activity relationship（QSAR） models were developed to estimate and predict the action strength（W） of D（OM）（dimethoxy-methyl-amphetamine） for 18 phenyl-isopropyl-amine dopes（PPAD） through linear method（multiple linear regression, MLR） and non-linear method（Back propagation artificial neural network, BP-ANN）. On the basis of EK, the optimal three-parameter（E14, E9, E7） QSAR model of W for 18 PPAD was constructed. The traditional correlation coefficient（R^2） and cross-validation correlation coefficient（Rcv^2） are 0.878 and 0.815, respectively. The result demonstrates that the model is highly reliable（from the point of view of statistics） and has good predictive ability by using R^2, Rcv^2, VIF, FIT, AIC and F tests. Form the three parameters of the model, it is known that the dominant influence factors of inhibited activity are the molecular structure fragments： =CH–（secondary carbon）, =C〈（tertiary carbon atom） in aromatic ring and –O–（phenol ether bond）. The results showed that the structure parameters E14, E9 and E7 have good rationality and efficiency for the W of phenyl-isopropyl-amine dope（PPAD） analogues. A BP-ANN with 3-3-1 architecture was generated by using three electrotopological state index descriptors（E14, E9, E7） appearing in the MLR model, the above descriptors were inputs and its output was action strength（W）. The nonlinear BP-ANN model has better predictive ability compared to the linear MLR model with R^2 and Rcv^2 of leave-one-out（LOO） to be 0.995 and 0.994, respectively. The regression method gave support to the neural network with physical explanation, which offers a more accurate model for QSAR. Those models can be used in the rational design of higher stimulating extent PPAD, which provide meaningful reference information to improve the detection methods of PPAD.
基金supported by the Project for Distinguished Young Scholars from Hubei Provincial Department of Education (No. Q20082601)
文摘The title compound [2-hydroxy-5-（4-hydroxy-3-phenyliminomethyl-benzyl）-benzylidene]-phenyl-amine （C27H22N2O2, Mr = 406.47） was synthesized by 5,5′-methylene-bissalicylal- dehyde with aminobenezene, and its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to the monoclinic system, space group C2/c with a = 4.4026（6）, b = 1.501（13）, c = 0.95818（12） nm, β = 90.868（2）°, V= 4.2813（9） nm^3, Z= 8, Dc= 1.292 g/cm^3,μ = 0.010, F（000） = 1744, R = 0.0576 and wR = 0.1450 for 3766 observed reflections with I 〉 2σ（I）. X-ray analysis reveals that the molecule has a pair of intramolecular OH…N hydrogen bonds.
文摘Studies on association effect of HPMBP and different amine extractants (N1923,DOA, TOA) in benzene and association constents of HPMBP and TOA in different diluents were carried out. The association compounds of TOA and amine extractants exist widely,which were associated through hydrogen bond into 1: 1 compounds. The order of association ability (TOA>DOA>N1923) was consistent to their extraction abilities. Therefore, in different diluents, the association order of HPMBP and TOA was toluene>cyclohexane>n-hexane>benzene.
