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Molecular modelling, NOED and spin—lattice relaxation study of the stereochemistry of some terpenoids
Author(s) -
Qing Ning,
Colebrook Lawrence D.,
Commodari Fernando
Publication year - 1991
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260290509
Subject(s) - chemistry , terpenoid , molecular mechanics , molecule , stereochemistry , computational chemistry , spin–lattice relaxation , relaxation (psychology) , lattice (music) , organic chemistry , nuclear magnetic resonance , physics , psychology , social psychology , acoustics , nuclear quadrupole resonance
NOED, COSY and HETCOR experiments in conjunction with molecular mechanics calculations, were used to assign the 1 H and 13 C NMR spectra of the terpenoids α‐ionone and methyl O ‐methylpodocarpate and to investigate their stereochemistry. These compounds were used as models to investigate the ability of molecular mechanics and associated calculations to predict 1 H spin—lattice relaxation rates in molecules of this type.