Study of solvents effect on distribution of configurational and conformational isomers of apo-tirucallol theoretically and experimentally

doi:10.1016/j.theochem.2008.09.006

	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
ISSN	0166-1280
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
学科领域	Chemistry ; Physical
DOI	10.1016/j.theochem.2008.09.006
收录类别	SCI
语种	英语
WOS记录号	WOS:000262021700012
引用统计
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
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.

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