TEMPERATURE-DEPENDENCE OF (-CATECHIN PYRAN RING PROTON COUPLING-CONSTANTS AS MEASURED BY NMR AND MODELED USING GMMX SEARCH METHODOLOGY())

The pyran ring proton coupling constants for (+)-catechin have been ex perimentally determined in deuterated methanol over a temperature rang e of 213 K to 313 K. The experimental coupling constants were simulate d to 0.04 Hz on the average at a 90% confidence limit using a LAOCOON method. The temperature dependence of the coupling constants was repro duced from the Boltzmann distribution of the conformational ensemble g enerated by the GMMX searching program. (C) 1997, Elsevier Science Ltd .