Abstract

3-Ishwarone, (1), a sesquiterpene with a rare ishwarane skeleton, was isolated from Peperomia scandens Ruiz & Pavon (Piperaceae). Its structure was unambiguously determined by 1D- and 2D-NMR and infrared analyses, as well as by comparative theoretical studies which involved calculations of 13C-NMR chemical shifts, using the Density Functional Theory (DFT) with the mPW1PW91 hybrid functional and Pople's 6-31G(d) basis set, and of vibrational frequencies, using the B3LYP hybrid functional and triple ζ Dunning's correlation consistent basis set (cc-pVTZ), of (1) and three of its possible diastereomers, compounds 2-4.

Details

Title
3-Ishwarone, a Rare Ishwarane Sesquiterpene from Peperomia scandens Ruiz & Pavon: Structural Elucidation through a Joint Experimental and Theoretical Study
Author
S, Fernando M dos; Velozo, Leosvaldo S M; Carvalho, Erika M de; Marques, Andre M; Borges, Ricardo M; Trindade, Ana Paula F; dos, Maria Isabel S; de, Ana Carolina F; Costa, Fabio LP; Kaplan, Maria Auxiliadora C; Amorim, Mauro B de
Pages
13520-13529
Publication year
2013
Publication date
2013
Publisher
MDPI AG
e-ISSN
14203049
Source type
Scholarly Journal
Language of publication
English
ProQuest document ID
1532053195
Copyright
Copyright MDPI AG 2013