Publication: Structure Discussion

Comparing the results of WebCocon with theoretical and experimental NMR correlation data

as published in the Journal of Cheminformatics 2011, 3:27, DOI

In the publication, results of the several WebCocon runs were used. The table below shows the results obtained for the molecules Ascomycin and Oroidin, using theoretical (column theo) and experimental (column exp) correlation data. The theoretical correlation data was generated based on the constitution, chemical shifts were taken from a table based on WebCocon chemical shift rules.

The following table shows the results of the different WebCocon runs for Aflatoxin B1. Cocon includes a series of rules regarding interpretation of correlation data, e.a. assume that COSY data is complete and all connections between CHn groups that have no correlation are forbidden. In the case of Aflatoxin B1 this has such a big impact, that the calculations were repeated using those rules ("+ rules") or leaving them out ("- rules"). Additionally calculations with theoretical correlation data and experimental carbon chemical shift values were carried out, since the chemical shifts are using in order to restrict possible bonding partners ("+ exp c13").