Extension of the J-based configuration analysis to multiple conformer equilibria: an application to sapinofuranone A.
[structure: see text] A new strategy that extends the application of the J-based configuration analysis to systems characterized by multiple conformer equilibria is described and applied to sapinofuranone A (1), a phytotoxic molecule produced by three strains of Sphaeropsis sapinea. This method, based on a combination of computational techniques and NMR spectroscopy, uses ab initio calculations to predict a set of theoretical homo- and heteronuclear J values which can be compared against experimental NMR data.
Cimino
Paola
P
Dipartimento di Scienze Farmaceutiche, Università di Salerno, via Ponte don Melillo, 84084 Fisciano (SA), Italy.
Bifulco
Giuseppe
G
Evidente
Antonio
A
Abouzeid
Mohamed
M
Riccio
Raffaele
R
Gomez-Paloma
Luigi
L
D001685:Biological Factors / Q000737:chemistry*; D005663:Furans / Q000737:chemistry*; D008968:Molecular Conformation; D014197:Trees / Q000737:chemistry
D001685:Biological Factors; D005663:Furans; C465252:sapinofuranone A