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Computer‐Assisted Structural Interpretation of 1 H‐NMR. Spectral Data
Author(s) -
Egli Huidrych,
Smith Dennis H.,
Djerassi Curl
Publication year - 1982
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.19820650624
Subject(s) - chemistry , stereocenter , interpretation (philosophy) , nmr spectra database , rank (graph theory) , computer program , base (topology) , spectral line , computational chemistry , combinatorics , computer science , organic chemistry , catalysis , programming language , physics , astronomy , enantioselective synthesis , mathematical analysis , mathematics
Interactive computer programs for the establishment and maintenance of a 1 H‐NMR. data base, the prediction of 1 H‐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.