Validation of Structural Proposals by Substructure Analysis and 13C NMR Chemical Shift Prediction
- 1 March 2002
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Chemical Information and Computer Sciences
- Vol. 42 (2) , 241-248
Abstract
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.Keywords
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