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  • Title: Analysis of a cycloheptenone derivative: an experimental and theoretical approach.
    Author: de Oliveira KT, Júnior VL, Constantino MG, Donate PM, da Silva GV, Brocksom TJ, Frederico D.
    Journal: Spectrochim Acta A Mol Biomol Spectrosc; 2006 Mar 01; 63(3):709-13. PubMed ID: 16024269.
    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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