## Abstract 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 crystallographicall
Conformation of zearalenone in solution: A vicinal coupling constant and molecular mechanics study
✍ Scribed by Luis Muñoz; Ricardo Riguera
- Publisher
- John Wiley and Sons
- Year
- 1990
- Tongue
- English
- Weight
- 332 KB
- Volume
- 28
- Category
- Article
- ISSN
- 0749-1581
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✦ Synopsis
Abstract
Vicinal coupling constants of stereochemical significance were obtained in four solvents for zearalenone and specifically deuteriated zearalenone. Comparison with values calculated for several conformations using molecular mechanics calculations indicates that zearalenone exists in a single conformation in solution. The solvent dependence observed for the H‐9′ and H‐10′ signals cannot be attributed to a conformational equilibrium.
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A theoretical study is presented of the dependence on the hydroxymethyl group conformation of vicinal carbon-proton coupling constant 3Jc, n in a series of 16 hexopyranoses. Calculated 3Jc, H values for both anomers of o-glucopyranose (1), D-mannopyranose (2), D-allopyranose (3), D-altropyranose (4)
## Abstract Theoretical calculations of the heteronuclear vicinal coupling constant ^3^__J__(^13^C′NC^α^H) in peptides have been carried out using the Dirac vector model. The results showed an angular dependence for this coupling constant, which can be expressed in the form ^3^__J__(^13^C′NC^α^H) =
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