DFT molecular modeling and NMR conformational analysis of a new longipinenetriolone diester

被引：5
作者：
Cerda-Garcia-Rojas, Carlos M.
Guerra-Ramirez, Diana
Roman-Marin, Luisa U.
Hernandez-Hernandez, Juan D.
Joseph-Nathan, Pedro
机构：
[1] Inst Politecn Nacl, Ctr Invest & Estudios Avanzados, Dept Quim, Mexico City 07000, DF, Mexico
[2] Univ Michoacana, Inst Invest Quim Biol, Morelia 58000, Michoacan, Mexico
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2006年 / 789卷 / 1-3期
关键词：
DFT calculations; molecular modeling; conformation; H-1-H-1 coupling constants; longipmene derivatives; Stevia eupatoria; NMR;
D O I：
10.1016/j.molstruc.2005.12.017
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The structure and conformational behavior of the new natural compound (4R,5S,7S,8R,9S,10R,11R)-longipin-2-en-7,8,9-triol-1-one 7-angelate-9-isovalerate (1) isolated from Stevia eupatoria, were studied by molecular modeling and NMR spectroscopy. A Monte Carlo search followed by DFT calculations at the B3LYP/6-31G* level provided the theoretical conformations of the sesquiterpene framework, which were in full agreement with results derived from the H-1-H-1 coupling constant analysis. (c) 2006 Elsevier B.V. All rights reserved.
引用
收藏
页码：37 / 42
页数：6
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