Dados espectroscópicos de diterpenos labdânicos: uma análise teórica via RMN e DFT

• Autor(a) principal: SOUZA, Fabrine Silva de
• Data de Publicação: 2015
• Outros Autores: 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
• Tipo de documento: Artigo
• Idioma: por
• Título da fonte: Repositório Institucional da UFPA
• Texto Completo: http://repositorio.ufpa.br/jspui/handle/2011/7126
• topic: Labdane diterpenes; Ressonância magnética nuclear; Produto natural; Croton palanostigma

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.