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Structures of zearalenone and zearalanone in solution: A high‐field NMR and molecular modelling study
Author(s) -
Cordier Christine,
Gruselle Michel,
Jaouen Gérard,
Hughes Donald W.,
McGlinchey Michael J.
Publication year - 1990
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.1260281002
Subject(s) - chemistry , zearalenone , vicinal , moiety , ring (chemistry) , proton nmr , nmr spectra database , crystallography , stereochemistry , coupling constant , molecule , computational chemistry , spectral line , mycotoxin , organic chemistry , physics , food science , particle physics , astronomy
The complete 1 H and 13 C NMR spectra of the mycotoxin zearalenone are described. An analysis of all the vicinal proton–proton coupling constants, together with molecular modelling results, leads to a three‐dimensional structure very similar to those observed x‐ray crystallographically for related systems. Analogous data on zearalanone reveal that whereas the overall molecular geometry is similar to that of zearalenone, the alkyl terminus of the 12‐membered bridging moiety is now oriented almost orthogonally to the aromatic ring plane.