title: Analysis of a cycloheptenone derivative: an experimental and theoretical approach.
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.
authors: Departamento de Química da Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Avenida Bandeirantes, 3900, 14040-901 Ribeirão Preto, SP, Brazil.
authors: Kleber Thiago
authors: KT
authors: de Oliveira
authors: Valdemar Lacerda
authors: VL
authors: Júnior
authors: Mauricio Gomes
authors: MG
authors: Constantino
authors: Paulo Marcos
authors: PM
authors: Donate
authors: Gil Valdo José
authors: GV
authors: da Silva
authors: Timothy John
authors: TJ
authors: Brocksom
authors: Daniel
authors: D
authors: Frederico
mesh_terms: D002244:Carbon / Q000737:chemistry; D002247:Carbon Isotopes / Q000737:chemistry; D003508:Cycloheptanes / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D011522:Protons
chemical_list: D002247:Carbon Isotopes; D003508:Cycloheptanes; D011522:Protons; C025378:cyclohept-2-en-1-one; D002244:Carbon