Validation of Structural Proposals by Substructure Analysis and 13C NMR Chemical Shift Prediction

Meiler, Jens, Sanli, Erdogan, Junker, Jochen, Meusinger, Reinhard, Lindel, Thomas, Will, Martin, Maier, Walter and Köck, Matthias ;

Contact

mkoeck [ at ] awi-bremerhaven.de

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.

Item Type

Article

Authors

Meiler, Jens, Sanli, Erdogan, Junker, Jochen, Meusinger, Reinhard, Lindel, Thomas, Will, Martin, Maier, Walter and Köck, Matthias ;

Divisions

AWI Organizations > Biosciences > Ecological Chemistry

Programs

Helmholtz Research Programs > MARCOPOLI (2004-2008) > CO-MARCOPOLI
Helmholtz Research Programs > MARCOPOLI (2004-2008) > CO3-Chemical Interactions - ecological function and effects

Publication Status

Published

Eprint ID

11421

DOI https://www.doi.org/10.1021/ci010294n

Cite as

Meiler, J. , Sanli, E. , Junker, J. , Meusinger, R. , Lindel, T. , Will, M. , Maier, W. and Köck, M. (2002): Validation of Structural Proposals by Substructure Analysis and 13C NMR Chemical Shift Prediction , Journal of Chemical Information and Computer Sciences, 42 (2), pp. 241-248 . doi: https://www.doi.org/10.1021/ci010294n

Citation

Research Platforms

N/A

Campaigns

N/A

Actions

Edit Item