Conformational study of 3β,16β-dihydroxyfriedelane by NMR and ab initio calculations

被引：0
作者：
Djalma Menezes de Oliveira
Grácia D. de F. Silva
Lucienir P. Duarte
Sidney A. Vieira Filho
Luciana Guimarães
Hélio A. Duarte
Edward de Souza
机构：
[1] Universidade Federal de Minas Gerais,DEFAR, Escola de Farmácia
[2] Universidade Estadual do Sudoeste de Bahia (UESB),undefined
[3] Universidade Federal de Ouro Preto,undefined
来源：
Structural Chemistry | 2009年 / 20卷
关键词：
3β,16β-Dihydroxyfriedelane; Pachysandiol-B; NMR; Ab initio HF; DFT calculations;
D O I：
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中图分类号：
学科分类号：
摘要：
The complete chemical shift assignments of 3β,16β-dihydroxyfriedelane, a natural compound isolated from the hexane extract of Maytenus acanthophylla leaves was achieved through 1D/2D NMR spectral data. Combining ab initio Hartree-Fock [HF/6-31G(d)] and Density Functional Theory [DFT/B3LYP/6-31G(d,p)] calculations with NMR spectral data, it was possible to establish the predominance of the chair-chair-chair-boat-boat conformation for the five six-membered ring systems in this pentacyclic triterpene.
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页码：1005 / 1011
页数：6
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