Welcome to WebCocon 4J
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
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WebCocon now uses mengine to generate simple 3D coordinates for
the constitutions generated. Mengine has been used on the 17M compounds
contained in the PubChem database. Hence, when it fails because of "missing
parameters" the constitutions can be considered extremely unlikely, and might
optionally be excluded from the list of results.
This site uses the following 3rd party software:
- Molcoord by Eric Fontain;
- mengine from the
project for the generation of 3D coordinates;
- Jmol is the applet which makes it possible to view the structures in the browser.
© Team Cocon: Jochen Junker,