I found a useful HNMR Jmol connection to complement the NIST Webbook IR/MS connection that I mentioned in a previous post. This HNMR connection is at the following site:

http://www.nmrdb.org/

The page author is Dr. Luc Patiny:

http://cheminformatics.epfl.ch/

The HNMR page has an NMR prediction engine that takes a SMILES query. The SMILES query format is shown below:

http://www.nmrdb.org/predictor?smiles=CCCCC

The NMR prediction engine will not accept SMILES dot notation, but once again the NIH/NCI Chemical Resolver can solve this communication problem. The information flow is:

Jmol model ---> Jmol SMILES ---> Resolver SMILES ---> http://www.nmrdb.org/predictor?smiles=XXXXXXX

Once again, a working example is at http://chemagic.com/web_molecules/script_page_large.aspx  The Model Tools link, followed by Predict HNMR

Otis

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Otis Rothenberger
Department of Chemistry
Illinois State University Normal, IL 61790-4160
http://chemagic.org