Computer-Assisted Structural Interpretation of 1H-NMR. Spectral Data

Interactive computer programs for the establishment and maintenance of a ¹H-NMR. data base, the prediction of ¹H-NMR. shifts and the rank-ordering of structural candidates based on comparison between observed and predicted spectra are presented. The programs take into account configuration, at stereocenters and double bonds, as well as diastereotopy. We demonstrate how, for purposes of structure elucidation, these new programs can be linked to the GENOA and STEREO programs.