Title of article :
DFT molecular modeling and NMR conformational analysis of a new longipinenetriolone diester
Author/Authors :
Juan D. and Cerda-Garcيa-Rojas، نويسنده , , Carlos M. and Guerra-Ramيrez، نويسنده , , Diana and Romلn-Marيn، نويسنده , , Luisa U. and Hernلndez-Hernلndez، نويسنده , , Juan D. and Joseph-Nathan، نويسنده , , Pedro، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2006
Abstract :
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.
Keywords :
molecular modeling , DFT calculations , 1H–1H coupling constants , Longipinene derivatives , Stevia eupatoria , NMR , Conformation
Journal title :
Journal of Molecular Structure
Journal title :
Journal of Molecular Structure
