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题名: Study of solvents effect on distribution of configurational and conformational isomers of apo-tirucallol theoretically and experimentally
作者: Ren, Jie1; null(蔡祥海)1; Fan, Hua-Fang1; Cao, Jin-Xing1; Liao, Tou-Geng1; null(罗晓东)1; Zhu, Hua-Jie1
刊名: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
关键词: Apo-tirucallol derivatives ; B3LYP ; MP2 ; Configurational isomer distribution
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.
出版日期: 2008-12-15
卷号: 870, 期号:1-3, 页码:72-76
DOI标识: 10.1016/j.theochem.2008.09.006
语种: 英语
收录类别: SCI
学科分类: Chemistry; Physical
ISSN号: 0166-1280
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.kib.ac.cn/handle/151853/1761
Appears in Collections:植物化学与西部植物资源持续利用国家重点实验室_期刊论文

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作者单位: 1.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

Recommended Citation:
Ren, J; Cai, XH; Fan, HF; Cao, JX; Liao, TG; Luo, XD; Zhu, HJ.Study of solvents effect on distribution of configurational and conformational isomers of apo-tirucallol theoretically and experimentally,JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2008,870(1-3):72-76
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