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3-Ishwarone, a Rare Ishwarane Sesquiterpene from Peperomia scandens Ruiz & Pavon: Structural Elucidation through a Joint Experimental and Theoretical Study

1
Núcleo de Pesquisas de Produtos Naturais, Universidade Federal do Rio de Janeiro, Rio de Janeiro, RJ, 21941-902, Brazil
2
Instituto de Tecnologia em Fármacos, FAR-MANGUINHOS, Fiocruz, Rio de Janeiro, RJ, 22775-903, Brazil
3
Departamento de Produtos Naturais e Alimentos, Faculdade de Farmácia, Universidade Federal do Rio de Janeiro, 21941-590, Rio de Janeiro, RJ, Brazil
*
Author to whom correspondence should be addressed.
Molecules 2013, 18(11), 13520-13529; https://doi.org/10.3390/molecules181113520
Received: 12 September 2013 / Revised: 24 October 2013 / Accepted: 29 October 2013 / Published: 31 October 2013
(This article belongs to the Section Natural Products Chemistry)
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 24. View Full-Text
Keywords: 3-ishwarone; structure elucidation; IR spectra simulation; NMR chemical shift calculation; molecular modeling 3-ishwarone; structure elucidation; IR spectra simulation; NMR chemical shift calculation; molecular modeling
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Dos S. Junior, F.M.; Velozo, L.S.M.; De Carvalho, E.M.; Marques, A.M.; Borges, R.M.; Trindade, A.P.F.; Dos Santos, M.I.S.; De Albuquerque, A.C.F.; Costa, F.L.; Kaplan, M.A.C.; De Amorim, M.B. 3-Ishwarone, a Rare Ishwarane Sesquiterpene from Peperomia scandens Ruiz & Pavon: Structural Elucidation through a Joint Experimental and Theoretical Study. Molecules 2013, 18, 13520-13529.

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