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Application of the computer program GENOA and two‐dimensional NMR spectroscopy to structure elucidation
Author(s) -
Lindley Matthew R.,
Shoolery J. N.,
Smith Dennis H.,
Djerassi Carl
Publication year - 1983
Publication title -
organic magnetic resonance
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0030-4921
DOI - 10.1002/omr.1270210702
Subject(s) - nuclear magnetic resonance spectroscopy , spectroscopy , computer program , chemistry , materials science , nuclear magnetic resonance , computer science , physics , programming language , quantum mechanics
The effectiveness and utility of the combined use of the interactive computer program GENOA and two‐dimensional double quantum coherence 13 C NMR spectroscopy to solve structure elucidation problems are demonstrated with three examples. The substructural information inferred from the 1 H NMR and 13 C NMR spectra was insufficient to identify the structures of the example compounds. However, with the additional substructural information available from the two‐dimensional NMR experiment (which identifies directly bonded carbon atoms), the problems were solved in an extremely efficient manner.