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:


The page author is Dr. Luc Patiny:


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


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 Rothenberger
Department of Chemistry
Illinois State University Normal, IL 61790-4160