GMMX Conformation Searching and Prediction of NMR Proton-Proton Coupling Constants

Abstract

This work discusses the use of vicinal 3JHH coupling constant equations as applied to flavan-3-ols and flexible monosaccarides. Prediction of vicinal coupling constants for (+)-catechin and D-glucitol are discussed using the GMMX searching methodology. Other extended Karplus coupling equations are reviewed.