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
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| 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 |
| DOI | 10.1016/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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