- Analysis of a cycloheptenone derivative: an experimental and theoretical approach.
Analysis of a cycloheptenone derivative: an experimental and theoretical approach.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (2005-07-19)
Kleber Thiago de Oliveira, Valdemar Lacerda Júnior, Mauricio Gomes Constantino, Paulo Marcos Donate, Gil Valdo José da Silva, Timothy John Brocksom, Daniel Frederico
PMID16024269
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.
MATERIALS