Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2006-03-01

Analysis of a cycloheptenone derivative: an experimental and theoretical approach.

Kleber Thiago de Oliveira, Valdemar Lacerda Júnior, Mauricio Gomes Constantino, Paulo Marcos Donate, Gil Valdo José da Silva, Timothy John Brocksom, Daniel Frederico

文献索引：Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 63(3) , 709-13, (2006)

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摘要

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.