中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Study of solvents effect on distribution of configurational and conformational isomers of apo-tirucallol theoretically and experimentally

文献类型:期刊论文

作者Ren, Jie; Cai, Xiang-Hai; Fan, Hua-Fang; Cao, Jin-Xing; Liao, Tou-Geng; Luo, Xiao-Dong; Zhu, Hua-Jie
刊名JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
出版日期2008-12-15
卷号870期号:1-3页码:72-76
关键词Apo-tirucallol Derivatives B3lyp Mp2 Configurational Isomer Distribution
ISSN号0166-1280
DOI10.1016/j.theochem.2008.09.006
文献子类Article
英文摘要(2S,3R)-2-(2-Hydroxypropan-2-yl)-5-methyltetrahydro-2H-pyran-2,3-diol and its configurational isomer (2R,3R)-2-(2-hydroxypropan-2-yl)-5-methyltetrahydro-2H-pyran-2,3-diol were used in the distribution analyses of configurational and conformational isomers for the identification of 1 alpha,7 alpha-diacetoxyl-17 alpha-20S-21,24-epoxy-apo-tirucall-14-ene-3 alpha,23R,24S,25-tetraol in methanol, chloroform and acetone solvents, respectively. The geometries of configurational and the corresponding conformational isomers were optimized through B3LYP/6-31G(d) and MP2/6-311+G(d) tests in the gas phase and in the three solvents, respectively. PCM and CPCM models were used, respectively. Distributions of different isomers in the three solvents were finally examined by (1)H NMR spectra. Two computational methods were found to give the good predictions of distribution of the configurational and conformational isomers in the three solvents. (C) 2008 Elsevier B.V. All rights reserved.
学科主题Chemistry ; Physical
WOS关键词DYNAMIC NMR ; PROPELLER ANTIPODES ; STEREODYNAMICS ; ENANTIOMERS ; STEREOMUTATION ; ROTATION ; ENANTIOSEPARATION ; ISOMERIZATION ; ATROPISOMERS ; PREFERENCES
WOS研究方向Chemistry
语种英语
WOS记录号WOS:000262021700012
资助机构NSFC [30770235]; CAS [YZ-06-01]; Yunnan University
公开日期2011-11-24
源URL[http://ir.kib.ac.cn:8080/handle/151853/1761]  
专题昆明植物研究所_植物化学与西部植物资源持续利用国家重点实验室
作者单位Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources W China, Organ Synth & Nat Prod Lab, Kunming 650204, Yunnan Province, Peoples R China
推荐引用方式
GB/T 7714
Ren, Jie,Cai, Xiang-Hai,Fan, Hua-Fang,et al. Study of solvents effect on distribution of configurational and conformational isomers of apo-tirucallol theoretically and experimentally[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2008,870(1-3):72-76.
APA Ren, Jie.,Cai, Xiang-Hai.,Fan, Hua-Fang.,Cao, Jin-Xing.,Liao, Tou-Geng.,...&Zhu, Hua-Jie.(2008).Study of solvents effect on distribution of configurational and conformational isomers of apo-tirucallol theoretically and experimentally.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,870(1-3),72-76.
MLA Ren, Jie,et al."Study of solvents effect on distribution of configurational and conformational isomers of apo-tirucallol theoretically and experimentally".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 870.1-3(2008):72-76.

入库方式: OAI收割

来源:昆明植物研究所

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