Mutual assignment of subspectra and substructures—A way to structure elucidation by13C NMR spectroscopy

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