Analysis of a cycloheptenone derivative: an experimental and theoretical approach |
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| Authors: | de Oliveira Kleber Thiago Júnior Valdemar Lacerda Constantino Mauricio Gomes Donate Paulo Marcos da Silva Gil Valdo José Brocksom Timothy John Frederico Daniel |
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| Affiliation: | Departamento de Química da Faculdade de Filosofia, Ciências e Letras de Ribeir?o Preto, Universidade de S?o Paulo, Avenida Bandeirantes, 3900, 14040-901 Ribeir?o Preto, SP, Brazil. |
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| Abstract: | A detailed analysis with total assignment of (1)H and (13)C NMR spectral data for a cycloheptenone derivative, a key intermediate for the synthesis of perhydroazulene terpenoids, is related. These assignments are based on 1D (1)H and (13)C NMR and on 2D NMR techniques including gCOSY, gHSQC, gHMBC, J-resolved and NOEDIF experiments. The unequivocal assignments were supported by theoretical chemical shifts and scalar coupling constant calculations at GIAO B3LYP/cc-pVDZ level from optimized structures at the same level of theory. |
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