{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["18(11)"],"submitter":["Junior FM"],"pubmed_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."],"journal":["Molecules (Basel, Switzerland)"],"pagination":["13520-9"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC6269709"],"repository":["biostudies-literature"],"pubmed_title":["3-Ishwarone, a rare ishwarane sesquiterpene from Peperomia scandens Ruiz & Pavon: structural elucidation through a joint experimental and theoretical study."],"pmcid":["PMC6269709"],"pubmed_authors":["de Amorim MB","Junior FM","de Carvalho EM","Trindade AP","Kaplan MA","Velozo LS","Marques AM","de Albuquerque AC","Costa FL","dos Santos MI","Borges RM"],"additional_accession":[]},"is_claimable":false,"name":"3-Ishwarone, a rare ishwarane sesquiterpene from Peperomia scandens Ruiz & Pavon: structural elucidation through a joint experimental and theoretical study.","description":"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.","dates":{"release":"2013-01-01T00:00:00Z","publication":"2013 Oct","modification":"2024-11-20T05:21:06.702Z","creation":"2019-03-27T00:13:04Z"},"accession":"S-EPMC6269709","cross_references":{"pubmed":["24184821"],"doi":["10.3390/molecules181113520"]}}