3-Ishwarone, a Rare Ishwarane Sesquiterpene from Peperomia scandens Ruiz &

Autor:	Junior, Fernando dos S., Velozo, Leosvaldo, Carvalho, Erika de, Marques, André, Borges, Ricardo, Trindade, Ana, Santos, Maria dos, Albuquerque, Ana de, Costa, Fabio, Kaplan, Maria, Amorim, Mauro de
Jazyk:	angličtina
Rok vydání:	2013
Předmět:	molecular modeling 3-ishwarone structure elucidation IR spectra simulation NMR chemical shift calculation
Zdroj:	Molecules Volume 18 Issue 11 Pages 13520-13529
ISSN:	1420-3049
DOI:	10.3390/molecules181113520
Popis:	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.
Databáze:	OpenAIRE
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