Analysis of a cycloheptenone derivative: an experimental and theoretical approach.
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.
de Oliveira
Kleber Thiago
KT
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.
Júnior
Valdemar Lacerda
VL
Constantino
Mauricio Gomes
MG
Donate
Paulo Marcos
PM
da Silva
Gil Valdo José
GV
Brocksom
Timothy John
TJ
Frederico
Daniel
D
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
D002247:Carbon Isotopes; D003508:Cycloheptanes; D011522:Protons; C025378:cyclohept-2-en-1-one; D002244:Carbon