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

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• 作者：Carlos M. Cerda-Garcí ; a-Rojas ; Diana Guerra-Ramí ; rez ; Luisa U. Romá ; n-Marí ; n ; Juan D. Herná ; ndez-Herná ; ndez and Pedro Joseph-Nathan
• 关键词：DFT calculations ; Molecular modeling ; Conformation ; ¹H– ; ¹H coupling constants ; Longipinene derivatives ; Stevia eupatoria ; NMR
• 刊名：Journal of Molecular Structure
• 出版年：2006
• 出版时间：22 May 2006
• 年：2006
• 卷：789
• 期：1-3
• 页码：37-42
• 全文大小：205 K

文摘

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 ¹H–¹H coupling constant analysis.