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Organic Chemistry Frontiers 2022年第3期9卷 775-780页

作者： Fang-Yu Yuan Yue-Hua Pan Ai-Ping Yin Wei Li Dong Huang Xue-Long Yan Shu-Qi Wu Gui-Hua Tang Rong Pu Sheng Yin School of Pharmaceutical Sciences Sun Yat-sen UniversityGuangzhouGuangdong 510006People’s Republic of China Department of Clinical Laboratory the Third People’s Hospital of DongguanDongguan 523326People’s Republic of China

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.

关键词： methods chemical elucidation

Expert system for elucidation of structures of organic compounds——Structural generator of ESESOC-II

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Science China Chemistry 1995年第3期38卷 296-304页

作者：胡昌玉许禄 Applied Spectroscopy Laboratory Changchun Institute of Applied Chemistry Chinese Academy of Sciences Changchun 130022 China

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.

关键词： expert system structure elucidation structure generator.

Phosphine-Catalyzed Interrupted Morita-Baylis-Hillman Reaction and Switchable Domino Reactions of a-Substituted Activated Olefins with Formaldehyde and Mechanism elucidation

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Chinese Journal of Chemistry 2019年第2期37卷 155-160页

作者： Jing Gu Ben-Xian Xiao Qin Ouyang Wei Du Ying-Chun Chen Key Laboratory of Drug-Targeting and Drug Delivery System of the Ministry of Education and Sichuan Research Center for Drug Precision Industrial Technology West China School of PharmacySichuan UniversityChengdu 610041China College of Pharmacy Third Military Medical UniversityShapingbaChongqing 400038China

Summary of main observation and conclusion 3-Olefinic oxindoles can undergo interrupted Morita-Baylis-Hillman reaction with formaldehyde. Apart from the previous reported dephosphoration to access reductive aldol-type products, here we uncovered that completely different pathways were followed by tuning the substitutions of 3-olefinic oxin doles. In com bin ation with formalin, an unexpected domino phosphorus-ylide formation, aldol-type addition, hemeacetal formation and O-substitution process was observed to produce 1,3-dioxolane derivatives. Moreover, a switchable sequence to produce formate derivatives via a key hydride transfer process was furnished by simply replacing formalin with paraformaldehyde. Density functional theory calculations were conducted to well elucidate the catalytic reaction mechanism.

关键词： Phosphine-Catalyzed Interrupted Morita-Baylis-Hillman Reaction Switchable Domino Reactions of a-Substituted Activated Olefins Formaldehyde Mechanism elucidation

Automated Protein Structure elucidation From 2D NMR

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Science China Chemistry 1993年第5期36卷 526-539页

作者：徐峻 L. R. Brown 蔡文生张懋森 Research School of Chemistry The Australian National University GPO Box 4 Canberra ACT 2601 Australia Department of Modern Chemistry Structure Research Laboratory University of Science & Technology of China Hefei 230026 PRC

A general method for automated de novo deduction of protein structure from 2D NMR has been developed. The algorithms which extract simple spin coupling topologies from MQF-COSY, construct more complicated spin coupling topologies based upon MQ spectrum including all possible pathways, and extract spin coupling topological fragments for amino acids of a protein, have been implemented in C++ language and run on a SUN 4/280 work station. Compared with the manual assignments for melittin, the total identity of the automated de novo method is 86.3%.

关键词： automated protein structure elucidation 2D NMR spin coupling topology.

APPLICATION OF A C-13 NMR TOPOLOGICAL MODEL TO THE STRUCTURE elucidation OF ORGANIC COMPOUNDS

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Science China Mathematics 1992年第9期35卷 1136-1143页

作者：袁身刚彭琛郑崇直 Laboratory of Computer Chemistry Shanghai Institute of Organic Chemistry Academia Sinica Shanghai 200032 PRC

This paper presents an approach which can elucidate automatically the structures of simple organic compounds from their C-13 NMR spectral data by using a computer. Based on a substructure/C-13 NMR chemical shift topological correlation model, the approach deduces the candidate substructures and the constraints for the substructure assembling from the molecular formula and C-13 NMR spectral data. Then, candidate structures are generated under these constraints by assembling the candidate substructures in a partial superposition manner. Candidate substructures or structures are evaluated once they are generated in order to eliminate those conflicting with the original data as early as possible. The evaluation of a (sub)structure is mainly carried out by simulating its C-13 NMR (sub) spectrum, which is again based on the model, and comparing the simulated spectrum with the original data.

关键词： computer-assisted structure elucidation spectrum simulation C-13 NMR.

Single-cell multi-cohort dissection of the schizophrenia transcriptome

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四川生理科学杂志 2024年第5期46卷 1114-1114页

作者： W Brad Ruzicka 不详

The complexity and heterogeneity of schizophrenia have hindered mechanistic elucidation and the development of more effective therapies.Here,we performed single-cell dissection of schizophrenia-associated transcriptomic changes in the human prefrontal cortex across 140 individuals in two independent cohorts.Excitatory neurons were the most affected cell group,with transcriptional changes converging on neurodevelopment and synapse-related molecular pathways.

关键词： transcriptional schizophrenia elucidation

STRUCTURAL　elucidation　AND　SYNTHESIS　OF　ASTERBATANOSIDE　A　FROM　ASTER　BATANFENSIS

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Chinese Chemical Letters 1994年第8期5卷 675-678页

作者： Yu SHAO Yun Long LI and Bing Nan ZHOU(Shanghai Institute of Materia Medica,Academia sinica Shanghai 200031)

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.

关键词： ASTERBATANOSIDE SYNTHESIS BATANFENSIS elucidation FROM OF AND

Anti-inflammatory iridoids from the stems of Cistanche deserticola cultured in Tarim Desert

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Chinese Journal of Natural Medicines 2016年第1期14卷 61-65页

作者： NAN Ze-Dong ZHAO Ming-Bo Zeng Ke-Wu TIAN Shuai-Hua WANG Wei-Nan JIANG Yong TU Peng-Fei State Key Laboratory of Natural and Biomimetic Drugs School of Pharmaceutical Sciences Peking University Beijing 100191China Leshan Vocational & Technical college Leshan 614000 China

In order to determine the chemical constituents of Cistanche deserticola cultured in Tarim desert,a systematically phytochemical investigation was carried out.The constituents were isolated by silica gel,Sephadex LH-20,MCI gel,ODS column chromatography,and semi-preparative HPLC.Their structures were determined on the basis of MS and NMR spectroscopic analyses,by chemical methods,and/or comparison with literature data.The anti-inflammatory activities of the isolates were evaluated for their inhibitory effects on the lipopolysaccharide(LPS)-induced nitric oxide(NO)production in BV-2 mouse microglial cells.Nine iridoids were isolated and identified as cistadesertoside A(1),cistanin(2),cistachlorin(3),6-deoxycatalpol(4),gluroside(5),kankanoside A(6),ajugol(7),bartsioside(8),and 8-epi-loganic acid(9).Compound 9 exhibited potent inhibition on the NO production with an IC_(50) value being 5.2 μmol·L^(-1),comparable to the positive control quercetin(4.3 μmol·L^(-1)).Compound 1 was a new iridoid,and compounds 5,6,and 8 were isolated from this species for the first time.

关键词： Cistanche deserticola Iridoids Structure elucidation Anti—inflammatory activity

AN EFFICIENT APPROACH FOR THE IDENTIFICATION OF CARBON SKELETON AND FUNCTIONAL GROUP IN CHEMICAL STRUCTURE

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Chinese Science Bulletin 1991年第4期36卷 292-296页

作者：彭琛袁身刚郑崇直 Laboratory of Computer Chemistry Shanghai Institute of Organic Chemistry Academia Sinica Shanghai 200032 PRC

Ⅰ. INTRODUCTIONSince the DENDRAL system was elaborated by Standford University at the beginning of 1960s, structure elucidation systems have aroused a lot of researchers’ interest. On the basis of our multi-spectros... 详细信息

关键词： computer-assisted structure elucidation system substructure code functional group carbon skeleton.

SOME 1987 AND 1988 MAJOR PROJECTS SUPPORTED BY THE NATIONAL NATURAL SCIENCE FOUNDATION OF CHINA (Ⅴ)

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中国科学基金 1989年第3期3卷 74-76页

42. Research on Key Problems in Engineering Thermophysics Main content: Establishment of corresponding physical model, numerical calculating and reliable design methods for gas-thermodynamics of turbomachinery, combustion in internal combustion engine and combustion of pulverized coal, enhancement of heat transfer at ordinary temperature and

关键词： combustion calculating thermodynamics ordinary ceramics aided tightly cracking dissolution elucidation