NMR-SPECTROSCOPY AND CONFORMATIONAL-ANALYSIS OF SUBSTITUTED 1,2/5,6-DI-O-ISOPROPYLIDENE-ALPHA-D-ALLOFURANOSE DERIVATIVES

We have utilized contemporary multidimensional NMR techniques to establish stereochemical and conformational relationships in two cyano-containing furanoses. Concurrently, theoretical calculations were performed on these two compounds using computer-assisted model building (MacroModel) and molecular mechanics (MM2). From the NOE and J-coupling constraints obtained from NMR experiments coupled with the results of our theoretical calculations, refined structures for these compounds have been identified and optimized. This study further highlights the significance of combining the results of NMR investigations concurrently with computational approaches in the elucidation of molecular structure in solution.