title: Extension of the J-based configuration analysis to multiple conformer equilibria: an application to sapinofuranone A.
abstract: [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.
authors.affiliation: Dipartimento di Scienze Farmaceutiche, Università di Salerno, via Ponte don Melillo, 84084 Fisciano (SA), Italy.
authors.forename: Paola
authors.initials: P
authors.lastname: Cimino
authors.forename: Giuseppe
authors.initials: G
authors.lastname: Bifulco
authors.forename: Antonio
authors.initials: A
authors.lastname: Evidente
authors.forename: Mohamed
authors.initials: M
authors.lastname: Abouzeid
authors.forename: Raffaele
authors.initials: R
authors.lastname: Riccio
authors.forename: Luigi
authors.initials: L
authors.lastname: Gomez-Paloma
mesh_terms: D001685:Biological Factors / Q000737:chemistry*; D005663:Furans / Q000737:chemistry*; D008968:Molecular Conformation; D014197:Trees / Q000737:chemistry
chemical_list: D001685:Biological Factors; D005663:Furans; C465252:sapinofuranone A