Mutual assignment of subspectra and substructures—A way to structure elucidation by 13C NMR spectroscopy

Authors:
Publisher website
Google Scholar
Abstract
A novel approach to utilising digital computers and a collection of reference data for the interpretation of 13CNMR spectra is outlined. Because of the almost unlimited possibilities of molecular structures in organic chemistry, a matching of subspectra with substructures seems most appropriate, followed by an iterative confirmation of the suggested structures. For this purpose the possibility of a search for structure increments and the accompanying chemical shifts is provided by linking the spectroscopic and structural information using a formulae reading machine and generating the topological connectivity table. Three practical examples demonstrate the application of this set of programs and some of the experiences gained during operation.

This publication has 4 references indexed in Scilit: