MD CALCULATIONS ON NYSTOSE COMBINED WITH NMR-SPECTROSCOPY ON INULIN RELATED OLIGOSACCHARIDES

Molecular Dynamics (MD) calculations have been performed on nystose in water. According to these calculations the glycosidic linkages of the molecule are flexible. Structures obtained with MD calculations are c ompared with NMR data of several inulin related oligosaccharides and i nulin, resulting in a model for the conformation of their fructofurano syl residues. To extend the set of available NMR data of inulin relate d oligosaccharides, the complete assignment of the H-1 and C-13 NMR si gnals of a-D-fructofuranosyl-(2->1)-alpha-D-glucopyranoside has been g iven here, using several 2D homo- and heteronuclear NMR experiments. A ccurate coupling constants have been obtained by simulation of the 600 MHz 1D NMR spectra.