Dados espectroscópicos de diterpenos labdânicos: uma análise teórica via RMN e DFT
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 comp...
| Autor principal: | SOUZA, Fabrine Silva de |
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| 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 |
| Grau: | Artigo |
| Idioma: | por |
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2016
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http://repositorio.ufpa.br/jspui/handle/2011/7126 |
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ir-2011-7126 |
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ir-2011-71262018-01-08T14:12:56Z Dados espectroscópicos de diterpenos labdânicos: uma análise teórica via RMN e DFT Spectroscopic data of labdane diterpenes: a theoretical analysis via NMR and DFT 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 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. 2016-02-26T12:10:03Z 2016-02-26T12:10:03Z 2015-06 Artigo de Periódico 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: <http://www.scielo.br/pdf/qn/v38n5/0100-4042-qn-38-05-0645.pdf>. Acesso em: 22 fev. 2016. <http://dx.doi.org/10.5935/0100-4042.20150057>. 1678-7064 http://repositorio.ufpa.br/jspui/handle/2011/7126 por Acesso Aberto application/pdf |
| institution |
Repositório Institucional - Universidade Federal do Pará |
| collection |
RI-UFPA |
| language |
por |
| topic |
Labdane diterpenes Ressonância magnética nuclear Produto natural Croton palanostigma |
| spellingShingle |
Labdane diterpenes Ressonância magnética nuclear Produto natural Croton palanostigma SOUZA, Fabrine Silva de Dados espectroscópicos de diterpenos labdânicos: uma análise teórica via RMN e DFT |
| topic_facet |
Labdane diterpenes Ressonância magnética nuclear Produto natural Croton palanostigma |
| description |
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. |
| format |
Artigo |
| author |
SOUZA, Fabrine Silva de |
| author2 |
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 |
| author2Str |
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 |
| title_short |
Dados espectroscópicos de diterpenos labdânicos: uma análise teórica via RMN e DFT |
| title_full |
Dados espectroscópicos de diterpenos labdânicos: uma análise teórica via RMN e DFT |
| title_fullStr |
Dados espectroscópicos de diterpenos labdânicos: uma análise teórica via RMN e DFT |
| title_full_unstemmed |
Dados espectroscópicos de diterpenos labdânicos: uma análise teórica via RMN e DFT |
| title_sort |
dados espectroscópicos de diterpenos labdânicos: uma análise teórica via rmn e dft |
| publishDate |
2016 |
| url |
http://repositorio.ufpa.br/jspui/handle/2011/7126 |
| _version_ |
1832604601587597312 |
| score |
11.755432 |