| Literature DB >> 11911693 |
Jens Meiler1, Erdogan Sanli, Jochen Junker, Reinhard Meusinger, Thomas Lindel, Martin Will, Walter Maier, Matthias Köck.
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.Entities:
Year: 2002 PMID： 11911693 DOI： 10.1021/ci010294n
Source DB: PubMed Journal: J Chem Inf Comput Sci ISSN： 0095-2338