Validation of structural proposals by substructure analysis and 13C NMR chemical shift prediction.
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.
Meiler
Jens
J
Alfred-Wegener-Institut für Polar- und Meeresforschung, Am Handelshafen 12, D-27570 Bremerhaven, Germany.
Sanli
Erdogan
E
Junker
Jochen
J
Meusinger
Reinhard
R
Lindel
Thomas
T
Will
Martin
M
Maier
Walter
W
Köck
Matthias
M