1989 Volume 5 Issue 6 Pages 645-650
A computer system for substructure elucidation and chemical shift estimation by the use of nuclear magnetic resonance (NMR) spectra is described. In this system, substructures in a molecule can be elucidated by specifying chemical shift values or ranges, and conversely chemical shift values can be estimated by specifying substructures for both 1H- and 13C-NMR data. The retrieval of data can be performed interactively between 1H- and 13C-NMR data. It is possible to estimate all chemical shift values for a compound by giving its chemical structure. The search file for these purposes is created for signals (or signal groups) from a large number of 1H- and 13C-NMR spectra in our database. The information contained in the search file consists of substructures and the corresponding chemical shift values. A line notation system has been developed to plot chemical structures with spectra assignments of NMR signals and to extract substructures corresponding to particular chemical shift values.
