Study of solvents effect on distribution of configurational and conformational isomers of apo-tirucallol theoretically and experimentally
Ren, Jie; Cai, Xiang-Hai; Fan, Hua-Fang; Cao, Jin-Xing; Liao, Tou-Geng; Luo, Xiao-Dong; Zhu, Hua-Jie
2008-12-15
发表期刊JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN0166-1280
卷号870期号:1-3页码:72-76
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.
关键词Apo-tirucallol Derivatives B3lyp Mp2 Configurational Isomer Distribution
资助信息NSFC [30770235]; CAS [YZ-06-01]; Yunnan University
学科领域Chemistry ; Physical
DOI10.1016/j.theochem.2008.09.006
收录类别SCI
语种英语
WOS研究方向Chemistry
WOS类目Chemistry, Physical
WOS记录号WOS:000262021700012
引用统计
被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.kib.ac.cn/handle/151853/1761
专题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
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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.
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