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dc.creatorSOUZA, Fabrine Silva de-
dc.creatorSILVA, Silvana de Oliveira-
dc.creatorFARIA, Lênio José Guerreiro de-
dc.creatorALVES, Claudio Nahum-
dc.creatorMÜLLER, Adolfo Henrique-
dc.creatorGUILHON, Giselle Maria Skelding Pinheiro-
dc.creatorBRASIL, Davi do Socorro Barros-
dc.identifier.citationSOUZA, Fabrine S. de et al. Dados espectroscópicos de diterpenos labdânicos: uma análise teórica via RMN e DFT. Química Nova, São Paulo, v. 38, n. 5, p. 645-650, jun. 2015. Disponível em: <>. Acesso em: 22 fev. 2016. <>.pt_BR
dc.description.abstractLabdane diterpenes exhibit important bioactivities such as cardiovascular effects in rats as well as effects in the treatment of autoimmune diseases and Alzheimer syndrome. Recently, the labdane diterpenes ent-13-epi-manoil oxide, ribenone and ribenol were isolated from Croton palanostigma. The computational method DFT/B3LYP/cc-pVDZ was used to optimize the structures of these diterpenes and to calculate infrared data. Chemical shifts (δH and δC) of the minimum energy structures (local minimum) were calculated and compared with the experimental data. Comparison of the NMR data by simple linear regression (SLR) showed satisfactory statistical results with a correlation coefficient (R2) and predictive ability (Q2) of over 98%. The predicted NMR data were used to confirm the δH values that have not been published.pt_BR
dc.rightsAcesso Abertopt_BR
dc.subjectLabdane diterpenespt_BR
dc.subjectRessonância magnética nuclearpt_BR
dc.subjectProduto naturalpt_BR
dc.subjectCroton palanostigmapt_BR
dc.titleDados espectroscópicos de diterpenos labdânicos: uma análise teórica via RMN e DFTpt_BR
dc.title.alternativeSpectroscopic data of labdane diterpenes: a theoretical analysis via NMR and DFTpt_BR
dc.typeArtigo de Periódicopt_BR
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