title: A quantitative application of the J-based configuration analysis method to a flexible small molecule.
abstract: An example of the use of the J-based configuration analysis method to determine relative stereochemistry of a small molecule related to reboxetine is described. This study was complicated by the fact that the molecule did not exhibit J-couplings and NOEs consistent with a single conformation, but rather an ensemble average. A quantitative fitting procedure using predicted couplings and NOEs from all possible conformers was used. This gave a clear indication of the stereochemistry, and the populations of the conformers involved.
authors.affiliation: Eli Lilly and Company Ltd, Lilly Research Centre, Erl Wood Manor, Sunninghill Road, Windlesham, Surrey, UK.
authors.forename: Gary J
authors.initials: GJ
authors.lastname: Sharman
mesh_terms: D002236:Carbohydrate Conformation; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D009025:Morpholines / Q000737:chemistry; D000077593:Reboxetine; D013237:Stereoisomerism
chemical_list: D009025:Morpholines; D000077593:Reboxetine