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Molecules. 2013 Oct 31;18(11):13520-9. doi: 10.3390/molecules181113520.

3-Ishwarone, a rare ishwarane sesquiterpene from Peperomia scandens Ruiz & Pavon: structural elucidation through a joint experimental and theoretical study.

Author information

1
Núcleo de Pesquisas de Produtos Naturais, Universidade Federal do Rio de Janeiro, Rio de Janeiro, RJ, 21941-902, Brazil. mbamorim@nppn.ufrj.br.

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.

PMID:
24184821
PMCID:
PMC6269709
DOI:
10.3390/molecules181113520
[Indexed for MEDLINE]
Free PMC Article

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