About

WebCocon

The computer program WebCocon ⁴J allows chemists to comprehensively discuss the entirety of constitutions compatible with the 2D NMR data of compounds with known molecular formulae. WebCocon ⁴J is able to interpret HMBC correlations as 2, 3, or 4 bond connectivities ( ⁴J only in combination with 1 sphere Hose Codes). Please expect WebCocon runs taking ⁴J correlations into account to take considerably longer then normal runs and generate significantly more results!

In particular, WebCocon ⁴J is useful when searching for alternatives of structural proposals. After generation of the theoretical correlation data WebCocon will generate all constitutions that fit this data.

WebCocon Team

The WebCocon Team is composed of:

• Matthias Köck (Testing and Software Development)
• Thomas Lindel (Software Development)
• Jochen Junker (Software Development and Server)

Citing WebCocon

Lindel, T., Junker, J., & Kock, M. (1997). COCON: From NMR correlation data to molecular constitutions. Journal Of Molecular Modeling, 3(May), 364–368. https://doi.org/10.1007/s008940050052

Lindel, T., Junker, J., & Kock, M. (1999). 2D-NMR-guided constitutional analysis of organic compounds employing the computer program COCON. European Journal Of Organic Chemistry, 573–577. https://doi.org/10.1002/(SICI)1099-0690(199903)1999:3<573::AID-EJOC573>3.0.CO;2-N

This Site uses the following 3rd party software:

• Openbabel N M O'Boyle, M Banck, C A James, C Morley, T Vandermeersch, and G R Hutchison. "Open Babel: An open chemical toolbox." J. Cheminf. (2011), 3, 33. DOI
• mengine from the smi23d project for the generation of 3D coordinates;
  (page is offline and I could not find an other source, source code )
• JSmol to view the structures in the browser;
• JSME Molecule Editor to view the structures in the browser;
DOI
• Ketcher, Copyright (C) 2018 EPAM Systems, Apache License, Version 2.0; DOI
• Kekule.js by Chen Jiang et al. for molecule drawing; DOI
• JS 13C chemical shift calculation module by T. W. Shattuck, Dept. of Chemistry, Colby College, Waterville, ME 04901; (used in beta versions of the server, not in production)
• Molcoord by Eric Fontain (now retired);