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Structural elucidation of a new cembranoid diterpene from the Chinese soft coral Sarcophyton sp.
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作者 别玮 邓志威 +1 位作者 徐岷涓 林文翰 《Journal of Chinese Pharmaceutical Sciences》 CAS 2008年第3期221-224,共4页
To investigate the cembranoid diterpenes from the soft coral Sarcophyton sp. collected in the South China Sea. Repeatedly column chromatography was performed for the isolation and purification. The structures were elu... To investigate the cembranoid diterpenes from the soft coral Sarcophyton sp. collected in the South China Sea. Repeatedly column chromatography was performed for the isolation and purification. The structures were elucidated on the basis of extensive spectral data (IR, MS, 1 D- and 2D-NMR) analysis by comparing with literature data. A new cembranoid diterpene namely sarcophyolide A (1), together with 7a, 8β-dihydroxydeepoxysarcophine (2) were isolated from this species. The cembranoid diterpenes with 7-1actone could be chemotaxonomic markers of Sarcophyton sp. 展开更多
关键词 Sarcophyton sp. Cembranoid diterpene Sarcophyolide A Structural elucidation
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Neurofibrillary tangles in Alzheimer's disease: elucidation of the molecular mechanism by immunohistochemistry and tau protein phospho-proteomics 被引量:4
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作者 athanasios metaxas stefan j.kempf 《Neural Regeneration Research》 SCIE CAS CSCD 2016年第10期1579-1581,共3页
As a key contributor to memory storage, the synapse is one of the earliest affected neuronal components in Alzheimer's disease (AD). Under physiological conditions, the synaptic con- nections between neurons underg... As a key contributor to memory storage, the synapse is one of the earliest affected neuronal components in Alzheimer's disease (AD). Under physiological conditions, the synaptic con- nections between neurons undergo activity-dependent func- tional and morphological re-organisation. This dynamic, 'plastic' neural ability critically depends on the structural integrity of the synapse. Thus, proteins that are implicated in preserving the organisation and dynamics of synaptic connections, including microtubules of the cytoskeleton and associated proteins, have attracted much focus for their involvement in the malfunction- ing AD synapse. 展开更多
关键词 Neurofibrillary tangles in Alzheimer’s disease elucidation of the molecular mechanism by immunohistochemistry and tau protein phospho-proteomics NFT
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STUDIES ON THE CHEMICAL CONSTITUENTS OF CLAUSENA LANSIUM(LOUR.)SKEELS Ⅲ.The structural elucidation of homo-and zeta-clausenamide(1) 被引量:3
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作者 Ming He YANG Yan Yong CHEN Liang HUANG Institute of Materia Medica,Chinese Academy of Medical Sciences 1 Xian Nong Tan St.,Beijing 100050 《Chinese Chemical Letters》 SCIE CAS CSCD 1991年第4期291-292,共2页
The structures of two novel lactams isolated from Clausena lansium were elucidated mainly on the bases of their spectral data. They are homoclausenamide(1),a -lactam,and zetaclausenamide(4), an eight-membered ring lac... The structures of two novel lactams isolated from Clausena lansium were elucidated mainly on the bases of their spectral data. They are homoclausenamide(1),a -lactam,and zetaclausenamide(4), an eight-membered ring lactam. 展开更多
关键词 The structural elucidation of homo-and zeta-clausenamide STUDIES ON THE CHEMICAL CONSTITUENTS OF CLAUSENA LANSIUM LOUR SKEELS
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ISOLATION AND STRUCTURE ELUCIDATION OF A NOVEL STEROL FROM THE SOUTH CHINA SEA SPONGE DYSIDEA SP. 被引量:3
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作者 Yong Li ZHONG Jing Yu SU Long Mei ZENG Department of Chemistry,Zhongshan University,Guangzhou,510275 Wei SHEN Qi Wen WANG State Key Laboratory of Bioorganic and Natural Products Chemistry,Shanghai Institute of Organic Chemistry,Chinese Academy of Science,Shanghai,200032 《Chinese Chemical Letters》 SCIE CAS CSCD 1992年第12期981-982,共2页
A novel and unusual sterol with unsaturation in the△^(5(14)) position,5α-cholesta-8(14),24(25)-diene-3β,6α-diol 1,was isolated from the South China Ses sponge Dysidea sp.The structure and relative stereochemistry ... A novel and unusual sterol with unsaturation in the△^(5(14)) position,5α-cholesta-8(14),24(25)-diene-3β,6α-diol 1,was isolated from the South China Ses sponge Dysidea sp.The structure and relative stereochemistry of 1 was established by spectral analysis and comparison to the spectral data of known sterols. 展开更多
关键词 ISOLATION AND STRUCTURE elucidation OF A NOVEL STEROL FROM THE SOUTH CHINA SEA SPONGE DYSIDEA SP 二七 SEA
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ISOLATION, STRUCTURE ELUCIDATION AND SYNTHESIS OF A NEW PRENYLATED FLAVONOL, MAACKIAFLAVONOL, FROM MAACKIA TENUIFOLIA 被引量:2
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作者 Jian Hua SHEN, Lan WANG and Bing Nan ZHOU State Key Laboratory for New Drug Research, Shanghai Institute of Materia Medica, Academia Sinica, Shanghai 200031 《Chinese Chemical Letters》 SCIE CAS CSCD 1991年第8期629-630,共2页
A new prenylated flavonol, maackiaflavonol, was isolated from the ethanol extract of the roots of Maackia tenuifolia. Its structure was elucidated as 7-hydrox-8-prenylflavonol by means of spectroscopic analysis (UV, I... A new prenylated flavonol, maackiaflavonol, was isolated from the ethanol extract of the roots of Maackia tenuifolia. Its structure was elucidated as 7-hydrox-8-prenylflavonol by means of spectroscopic analysis (UV, IR, MS, NMR and 1H-1H COSY) and confirmed by total synthesis. 展开更多
关键词 ISOLATION MAACKIAFLAVONOL STRUCTURE elucidation AND SYNTHESIS OF A NEW PRENYLATED FLAVONOL FROM MAACKIA TENUIFOLIA
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STRUCTURAL ELUCIDATION AND SYNTHESIS OF ASTERBATANOSIDE A FROM ASTER BATANFENSIS
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作者 Yu SHAO Yun Long LI and Bing Nan ZHOU(Shanghai Institute of Materia Medica,Academia sinica Shanghai 200031) 《Chinese Chemical Letters》 SCIE CAS CSCD 1994年第8期675-678,共4页
A new p-acetylphenyl glycoside,asterbatanoside A has been isolated from the roots of Aster batangensis, and its structure has been elucidated as p-hydroxyacetophenone- -O-α-D-xylopyranosyl-(1,6) -β-D-glucopyranosid... A new p-acetylphenyl glycoside,asterbatanoside A has been isolated from the roots of Aster batangensis, and its structure has been elucidated as p-hydroxyacetophenone- -O-α-D-xylopyranosyl-(1,6) -β-D-glucopyranoside by chemical and spectral means.For the confirmation of this structure. the synthesis of this compound was also reported in this paper. 展开更多
关键词 ASTERBATANOSIDE SYNTHESIS BATANFENSIS elucidation FROM OF AND
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Isolation and Structure Elucidation of an Antifungal Antibiotics A73 Produced by a Soil Fungus Strain No.131
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作者 YANG Jun QI Xiu-lan +2 位作者 SHAO Gang YAO Xin-sheng Susumu Kitanaka 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 1999年第1期85-88,共4页
IntroductionMorphologicaldeformationofmyceliaorconidiaofmicroorganisms,suchascurling,sweling,hyper-divergenc... IntroductionMorphologicaldeformationofmyceliaorconidiaofmicroorganisms,suchascurling,sweling,hyper-divergency,beadformation,a... 展开更多
关键词 Antifungal antibiotics ISOLATION Structure elucidation A73
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THE STRUCTURE ELUCIDATION OF A NEW BIS-ENTKAURANE COMPOUND, ISODOPHARICIN E, ISOLATED FROM ISODON PHARICUS (PRAIN) MURATA.
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作者 Zhi Min WANG Pei Yuan CHENG 《Chinese Chemical Letters》 SCIE CAS CSCD 1991年第11期847-848,共2页
On the basis of spectroscopic evidence (MS, ~1HNMR, ^(13)CNMR, CD, ~1H-~1H and ~1H-^(13)C cosy NMR) and chemical synthesis, the structure of isodopharicin E (1), isolated from the dry leaves and tender branches of Iso... On the basis of spectroscopic evidence (MS, ~1HNMR, ^(13)CNMR, CD, ~1H-~1H and ~1H-^(13)C cosy NMR) and chemical synthesis, the structure of isodopharicin E (1), isolated from the dry leaves and tender branches of Isodon pharicus (Prain) Murata was elucidated as 3R, 3'R, 13S, 13'S-tetrahydroxy-11S, 11'S-diacetoxy(16S-O-15')-bisentkaur-15'-en-15-one. 展开更多
关键词 BIS ISOLATED FROM ISODON PHARICUS MURATA PRAIN THE STRUCTURE elucidation OF A NEW BIS-ENTKAURANE COMPOUND ISODOPHARICIN E
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STUDIES ON THE CHEMICAL CONSTITUENTS OF CLAUSENA LANSIUM (LOUR.) SKEELS Ⅳ THE STRUCTURAL ELUCIDATION OF SECO-AND SECODEMETHYL-CLAUSENAMIDE
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作者 Ming He YANG and Liang HUANG Institute of Materia Medica, Chinese Academy of Medical Sciences 1 Xian Nong Tan St., Beijing 100050 《Chinese Chemical Letters》 SCIE CAS CSCD 1991年第10期775-776,共2页
The spectral data and chemical properties of two new amides isolated from Clausena lansium led to the assignment of acyclic structures of C-6 and C-7. The absolute configurations of the two chiral carbons in C-6 were ... The spectral data and chemical properties of two new amides isolated from Clausena lansium led to the assignment of acyclic structures of C-6 and C-7. The absolute configurations of the two chiral carbons in C-6 were determined by degradation to be 3S4R. 展开更多
关键词 CHEN LOUR SKEELS STUDIES ON THE CHEMICAL CONSTITUENTS OF CLAUSENA LANSIUM THE STRUCTURAL elucidation OF SECO-AND SECODEMETHYL-CLAUSENAMIDE
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Isolation and structural elucidation of the compounds from the fruits of Camptotheca acuminate
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作者 Jingxian Ren Zhuoyang Cheng +2 位作者 Huan He Xiaoxiao Huang Shaojiang Song 《Asian Journal of Traditional Medicines》 CAS 2021年第2期69-75,共7页
The fruit of Camptotheca acuminate is used as a traditional Chinese medicine.Eight compounds were isolated from the fruit of Camptotheca acuminate for the first time,including(+)-(S)-abscisic acid(1),blumenol A(2),(E)... The fruit of Camptotheca acuminate is used as a traditional Chinese medicine.Eight compounds were isolated from the fruit of Camptotheca acuminate for the first time,including(+)-(S)-abscisic acid(1),blumenol A(2),(E)-3-hydroxymegastigm-7-en-9-one(3),(-)-(3R)-3,5-dimethyl-8-methoxy-3,4-dihydroisocoumarin(4),(-)-(3R)-8-methoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one(5),neocnidilide(6),(3S)-butylphthalide(7)and senkyunolide I(8).Their structures were determined by comprehensive spectroscopic methods,including HRESIMS and 1D NMR. 展开更多
关键词 Camptotheca acuminate separation and purification structure elucidation
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Euphorstranoids A and B,two highly rearranged ingenane diterpenoids from Euphorbia stracheyi:structural elucidation,chemical transformation,and lipid-lowering activity
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作者 Fang-Yu Yuan Yue-Hua Pan +7 位作者 Ai-Ping Yin Wei Li Dong Huang Xue-Long Yan Shu-Qi Wu Gui-Hua Tang Rong Pu Sheng Yin 《Organic Chemistry Frontiers》 SCIE EI 2022年第3期775-780,共6页
Euphorstranoids A(1)and B(2),two highly rearranged ingenane diterpenoids with an unusual 5/6/7/3 carbon ring system,were isolated from Euphorbia stracheyi.Their structures were determined by a combination of spectral,... Euphorstranoids A(1)and B(2),two highly rearranged ingenane diterpenoids with an unusual 5/6/7/3 carbon ring system,were isolated from Euphorbia stracheyi.Their structures were determined by a combination of spectral,chemical,and X-ray diffraction methods.The plausible biosynthetic pathway of 1 and 2 was proposed and chemically mimicked.Compounds 1 and 2 significantly inhibited the triglyceride(TG)level in 3T3-L1 adipocytes via retarding cell adipogenesis at the early stage. 展开更多
关键词 methods chemical elucidation
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(+)/(-)-Gerbeloid A,a pair of unprecedented coumarin-based polycyclic meroterpenoid enantiomers from Gerbera piloselloides:Structural elucidation,semi-synthesis,and lipid-lowering activity
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作者 Chenxu Zhao Jingrong Li +6 位作者 Yue Hu Lingyu Li Meng Yu Yunfeng Huang Tao Zhang Hai Shang Zhongmei Zou 《Acta Pharmaceutica Sinica B》 SCIE CAS CSCD 2024年第6期2657-2668,共12页
A pair of coumarin-based polycyclic meroterpenoid enantiomers(+)/(-)-gerbeloid A[(+)-1a and(-)-1b]were isolated from the medicinal plant Gerbera piloselloides,which have a unique caged oxatricyclo[4.2.2.0^(3,8)]decene... A pair of coumarin-based polycyclic meroterpenoid enantiomers(+)/(-)-gerbeloid A[(+)-1a and(-)-1b]were isolated from the medicinal plant Gerbera piloselloides,which have a unique caged oxatricyclo[4.2.2.0^(3,8)]decene scaffold.Their planar and three-dimensional structures were exhaustively characterized by comprehensive spectroscopic data and X-ray diffraction analysis.Guided by the hypothetical biosynthetic pathway,the biomimetic synthesis of racemic 1 was achieved using 4-hydroxy-5-methylcoumarin and citral as the starting material via oxa-6πelectrocyclization and intramolecular[2+2]photocycloaddition.Subsequently,the results of the biological activity assay demonstrated that both(+)-1a and(-)-1b exhibited potent lipid-lowering effects in 3T3-L1 adipocytes and the high-fat diet zebrafish model.Notably,the lipid-lowering activity of(+)-1a is better than that of(-)-1b at the same concentration,and molecular mechanism study has shown that(+)-1a and(-)-1b impairs adipocyte differentiation and stimulate lipolysis by regulating C/EBPα/PPARγsignaling and Perilipin signaling in vitro and in vivo.Our findings provide a promising drug model molecule for the treatment of obesity. 展开更多
关键词 Gerbera piloselloides Natural products Coumarin meroterpenoid Structural elucidation Biomimetic synthesis Lipid-lowering activity 3T3-L1 adipocytes High-fat diet zebrafish model
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Structural Elucidation and HPLC Analysis of Six Flavone Glycosides from Artemisiafrigida Willd. 被引量:12
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作者 WANG Qing-hu AO Wu-li-ji DAI Na-yin-tai 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2013年第3期439-444,共6页
An investigation of the EtOAc-soluble fraction from the aerial parts ofArtemisiafrigida Willd.(A. frigida) led to the isolation of three new flavonoid glycosides together with three known compounds. Their structures... An investigation of the EtOAc-soluble fraction from the aerial parts ofArtemisiafrigida Willd.(A. frigida) led to the isolation of three new flavonoid glycosides together with three known compounds. Their structures were elucidated by spectral experiments. At the same time, high-performance liquid chromatographic(HPLC) method was used for the simultaneous determination of the six flavonoid glycosides from the aerial parts ofA. frigida. The separation by gradient elution was performed on a Hypersil ODS-2 column(250 mm×4.6 mm, 5 μm) at 30℃ with acetonitrile and water as the mobile phase, and monitored by absorbance at 276 nm. The parameters of linearity, precision, accuracy and specificity of the method were evaluated. The recovery of the method is 96.50%--98.01%, and linearity(r〉0.9992) was obtained for all the flavonoid glycosides. A high degree of specificity as well as repeatability and reproducibility(relative standard deviation values less than 2.0%) were also achieved. This assay was applied to the determination of six flavonoid glycosides in ten samples. The results indicate that the developed assay method was rapid, accurate, reliable and could be readily utilized as a quantitative analysis method for A. frigida. 展开更多
关键词 Structural elucidation High-performance liquid chromatography simultaneous determination Flavonoid glycoside Artemisia frigida
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Theoretical elucidation of structure-activity relationship of flavonoid antioxidants 被引量:7
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作者 张红雨 《Science China Chemistry》 SCIE EI CAS 1999年第1期106-112,共7页
AM1 method was emyloyed to calculate flavonoid antioxidants, and the results obtained are as follows. Firstly, flavonoid hydroxyls atortho position were more active than the hydroxyls atmeta position in scavenging oxy... AM1 method was emyloyed to calculate flavonoid antioxidants, and the results obtained are as follows. Firstly, flavonoid hydroxyls atortho position were more active than the hydroxyls atmeta position in scavenging oxygen-free raidicals, which resulted from the facts that (i) the former were stabilized by forming intramolecular hydrogen bond and (ii)ortho benzocluinone formed in the former structures through resonance, which resulted in large percentage of distribution of spin density or1ortho oxygen and low internal energy. Secondly, electron-attracting effect of ring C of chromone-flavonoids showed some passive efftrts on hydroxyls of ring A, making the OH less active. As ring C had little effect on ring B and hydroxyls of ring B in most flavonoids were atortho position, the rule summarized from experiments showing that hydroxyls of ring B were more active in scavenging oxygen-free radicals was elucidated. 展开更多
关键词 flavunoid antioxidants AM1 method structure-activity relationship theoretical elucidation
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Synthesis, Structure Elucidation and H+/K+-ATPase Inhibitory Activity of Bisabolangelone Reduction Derivatives 被引量:5
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作者 黄年玉 陈雷 +3 位作者 廖照江 方胡彪 汪鋆植 邹坤 《Chinese Journal of Chemistry》 SCIE CAS CSCD 2012年第1期71-76,共6页
Nine bisabolangelone reduction derivatives were synthesized and separated as potential anti-ulcer agent. Their structures were characterized by 2D NMR, IR, ESI-MS, elemental analysis and single-crystal X-ray diffracti... Nine bisabolangelone reduction derivatives were synthesized and separated as potential anti-ulcer agent. Their structures were characterized by 2D NMR, IR, ESI-MS, elemental analysis and single-crystal X-ray diffraction analysis. Preliminarily H+/K+-ATPase activity evaluation indicated that all the target compounds had a certain inhibitory effect, and compounds Ⅱ and IV exhibited the better inhibitory activity against H+/K+-ATPase than bisabolangelone and the commercial omeprazole with the IC50 of 23.21 and 65.32 pmol/L, respectively. The initial structure-activity analysis suggested that the presence of carbonyl group in six-membered ring and double bond in side-chain seemed to be necessary to the activity. 展开更多
关键词 bisabolangelone derivatives REDUCTION structure elucidation X-ray diffraction H+/K+-ATPase
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Expert system for elucidation of structures of organic compounds——Structural generator of ESESOC-II 被引量:2
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作者 胡昌玉 许禄 《Science China Chemistry》 SCIE EI CAS 1995年第3期296-304,共9页
An expert system for the elucidation of the structures of organic compounds--ESESOC-IIhas been designed. It is composed of three parts: spectroscopic data analysis, structure generator, and evaluation of the candidate... An expert system for the elucidation of the structures of organic compounds--ESESOC-IIhas been designed. It is composed of three parts: spectroscopic data analysis, structure generator, and evaluation of the candidate structures. The heart of ESESOC is the structure generator, as an integral part, which accepts the specific types of information, e.g. molecular formulae, substructure constraints, and produces an exhaustive and irredundant list of candidate structures. The scheme for the structural generation is given, in which the depth-first search strategy is used to fill the bonding adjacency matrix (BAM) and a new method is introduced to remove the duplicates. 展开更多
关键词 EXPERT system STRUCTURE elucidation STRUCTURE generator.
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Synthesis and Structure Elucidation of New Spiro Compounds with Per(poly)fluoroalkyl Group 被引量:2
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作者 施志坚 倪华文 +2 位作者 曹卫国 刘卫霞 梁超 《Chinese Journal of Chemistry》 SCIE CAS CSCD 2006年第7期980-982,共3页
A series of spiro compounds have been synthesized via several steps. The structure of these compounds were confirmed by ^1H NMR, 13C NMR, IR, MS spectra and X-ray diffraction analysis. The possible mechanism to form t... A series of spiro compounds have been synthesized via several steps. The structure of these compounds were confirmed by ^1H NMR, 13C NMR, IR, MS spectra and X-ray diffraction analysis. The possible mechanism to form these products was also proposed. 展开更多
关键词 structure elucidation per(poly)fluoroalkylation reaction spiro compound
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A new class of potent liver injury protective compounds: Structural elucidation, total synthesis and bioactivity study 被引量:1
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作者 Kailong Ji Wei Liu +5 位作者 Weihang Yin Xiangrong Kong Honghong Xu Zeng-Wei Lai Jing-Ya Li Jian-Min Yue 《Acta Pharmaceutica Sinica B》 SCIE CAS CSCD 2023年第8期3414-3424,共11页
A new class of potent liver injury protective compounds,phychetins A-D(1-4)featuring an unique 6/6/5/6/5 pentacyclic framework,were isolated and structurally characterized from a Chinese medicinal plant Phyllanthus fr... A new class of potent liver injury protective compounds,phychetins A-D(1-4)featuring an unique 6/6/5/6/5 pentacyclic framework,were isolated and structurally characterized from a Chinese medicinal plant Phyllanthus franchetianus.Compounds 2-4 are three pairs of enantiomers that were initially obtained in a racemic manner,and were further separated by chiral HPLC preparation.Compounds 1-4 were proposed to be originated biosynthetically from a coexisting lignan via an intramolecular Friedel-Crafts reaction as the key step.A bioinspired total synthesis strategy was thus designated,and allowed the effective syntheses of compounds 2-4 in high yields.Some of compounds exhibited significant anti-inflammatory activities in vitro via suppressing the production of pro-inflammatory cytokine IL-1β.Notably,compound 4,the most active enantiomeric pair in vitro,displayed prominent potent protecting activity against liver injury at a low dose of 3 mg/kg in mice,which could serve as a promising lead for the development of acute liver injury therapeutic agent. 展开更多
关键词 Phychetins Phyllanthusfranchetianus Structural elucidation Total synthesis Liver injury protection ANTI-INFLAMMATION
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Exploring the genic resources underlying metabolites throughmGWASandmQTL inwheat: From large-scale gene identification and pathway elucidation to crop improvement 被引量:2
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作者 Jie Chen Mingyun Xue +2 位作者 Hongbo Liu Alisdair R.Fernie Wei Chen 《Plant Communications》 2021年第4期127-139,共13页
Common wheat(Triticum aestivum L.)is a leading cereal crop,but has lagged behind with respect to the interpretation of the molecular mechanisms of phenotypes compared with other major cereal crops such as rice and mai... Common wheat(Triticum aestivum L.)is a leading cereal crop,but has lagged behind with respect to the interpretation of the molecular mechanisms of phenotypes compared with other major cereal crops such as rice and maize.The recently available genome sequence of wheat affords the pre-requisite information for efficiently exploiting the potential molecular resources for decoding the genetic architecture of complex traits and identifying valuable breeding targets.Meanwhile,the successful application of metabolomics as an emergent large-scale profiling methodology in several species has demonstrated this approach to be accessible for reaching the above goals.One such productive avenue is combining metabolomics approaches with genetic designs.However,this trial is not as widespread as that for sequencing technologies,especially when the acquisition,understanding,and application of metabolic approaches in wheat populations remain more difficult and even arguably underutilized.In this review,we briefly introduce the techniques used in the acquisition of metabolomics data and their utility in large-scale identification of functional candidate genes.Considerable progress has been made in delivering improved varieties,suggesting that the inclusion of information concerning these metabolites and genes and metabolic pathways enables a more explicit understanding of phenotypic traits and,as such,this procedure could serve as an-omics-informed roadmap for executing similar improvement strategies in wheat and other species. 展开更多
关键词 WHEAT metabolomics mGWAS mQTL pathway elucidation
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Contribution to Structural Elucidation: Behaviours of Substructures Partially Defined from 2D NMR 被引量:1
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作者 EPOUHE Celine +5 位作者 范波涛 袁身刚 PANAYE A. DOUCET J.P. 《Chinese Journal of Chemistry》 SCIE CAS CSCD 2003年第10期1268-1274,共7页
Structural elucidation (automatic determination of the structure of amolecule from its spectra) is frequently hampered by combinatorial explosion when trying to assemblethe identified substructures. We devised a new m... Structural elucidation (automatic determination of the structure of amolecule from its spectra) is frequently hampered by combinatorial explosion when trying to assemblethe identified substructures. We devised a new method which can avoid this pitfall by a systematicexamination of allowed ^(13)C chemical shifts ranges for all substructures chemically possible andcombined with a progressive pruning thanks to neighbouring relationships appearing from 2D NMR. Thismethod is explained by a detailed example. 展开更多
关键词 structural elucidation ^(13)C NMR 2D NMR partially defined substructure
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