Configurational assignment of diastereoisomeric 2-hetero-substituted sulphoxides by application of multivariate analysis methods to their nuclear magnetic resonance parameters
Abstract
Multivariate analysis methods (principal component analysis, discriminant analysis, and SIMCA) have been applied to the 1H n.m.r. parameters of acyclic 2-hetero-substituted sulphoxides, in order to establish their relative configurations, with satisfactory results. These methods are quicker and probably also more accurate than previous methods based on a complex conformational study. The results indicate that chemical shifts can be accurately correlated with the relative configurations of the substrates; however this relationship is not overt and is impossible to derive directly.