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.
The WebCocon Team is composed of:
- Matthias Köck (Testing and Software Development)
- Thomas Lindel (Software Development)
- Jochen Junker (Software Development and Server)
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