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metadata.dc.type: Artigo de Periódico
Issue Date: Jun-2015
metadata.dc.creator: SOUZA, Fabrine Silva de
SILVA, Silvana de Oliveira
FARIA, Lênio José Guerreiro de
ALVES, Claudio Nahum
MÜLLER, Adolfo Henrique
GUILHON, Giselle Maria Skelding Pinheiro
BRASIL, Davi do Socorro Barros
Title: Dados espectroscópicos de diterpenos labdânicos: uma análise teórica via RMN e DFT
Other Titles: Spectroscopic data of labdane diterpenes: a theoretical analysis via NMR and DFT
Citation: SOUZA, 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. <>.
Abstract: Labdane 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.
Keywords: Labdane diterpenes
Ressonância magnética nuclear
Produto natural
Croton palanostigma
ISSN: 1678-7064
metadata.dc.rights: Acesso Aberto
Appears in Collections:Artigos Científicos - FAQUI/ICEN

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