Validation of structural proposals by substructure analysis and 13C NMR chemical shift prediction.

Meiler J, Sanli E, Junker J, Meusinger R, Lindel T, Will M, Maier W, Köck M
J Chem Inf Comput Sci. 2002 42 (2): 241-8

PMID: 11911693

The 2D NMR-guided computer program COCON can be extremely valuable for the constitutional analysis of unknown compounds, if its results are evaluated by neural network-assisted 13C NMR chemical shift and substructure analyses. As instructive examples, data sets of four differently complex marine natural products were thoroughly investigated. As a significant step towards a true automated structure elucidation, it is shown that the primary COCON output can be safely diminished to less than 1% of its original size without losing the correct structural proposal.

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