ACD/NMR Predictors and natural products

25 September 2002     

Dear Marinlit Users:

Have the natural products you isolated been characterized before? It is desirable to avoid complex re-elucidations of compounds whose structures are already fully characterized in the literature. Searching a database of natural products, like Marinlit, can cut needless duplication of an elucidation effort. Further, finding the assigned spectra of chemically related structures can aid you in characterizing structures more rapidly. ACD/Labs is proud to augment the Marinlit database with ¹³C chemical shift data. In the near future, ¹H chemical shift data and IUPAC names from ACD/Labs will also be added to the database. These enhancements will give you more ways of finding possible duplicates and related compounds.

As well as augmenting the database, ACD/Labs provides Marinlit users with independent ¹H and ¹³C NMR database files corresponding to the entries in the Marinlit database. These files are intended for users of the ACD/Labs ¹H and ¹³C predictors, respectively. The predictors are part of a product line designed to help you discover the structure of an unknown compound in less time and with more confidence.

Major pharmaceutical and chemical companies worldwide use the industry-standard ¹H and ¹³C NMR prediction engines provided by ACD/Labs. With it, you can represent chemical structures with stereochemistry from which the program generates NMR spectra that can be compared directly with experimental results.

The predictors allow you to:

• Predict the ¹H and ¹³C chemical shifts and coupling constants for almost any proposed organic chemical structure you can imagine (uses ACD/HNMR and ACD/CNMR, respectively).
• Quickly find relevant literature for chemical fragments similar to those you are working on (+DB Add-on).
• Automatically verify the correspondence between an experimental and predicted spectrum (+ACD/NMR Manager).

Testimonial

"The user interface is extremely well-designed, intuitive, and easy to use. After working with the software for an hour, I was comfortable with most features."

One of the reasons for the success of the ¹H NMR and ¹³C NMR predictors is that they use the largest collections of assigned chemical structures in the industry. You can access this data with DB Add-ons, which allows you to get back to the literature source and to find the original assignments and experimental conditions. About 140,000 and 130,000 organic structures for ¹H and ¹³C, respectively, are represented in the internal database used to generate the predictions.

The predictor databases are easy to search. Search methods include structure, substructure, structural similarity, multiple structure fragments, chemical shift, coupling constant, solvent, formula, molecular weight, NMR technique, and literature reference.

If you have a challenging elucidation, you can take advantage of the ACD/Structure Elucidator Challenge where we will help you elucidate the structure of an unknown - on a one time basis - for a given set of novel natural product spectra. Find the details at http://www.acdlabs.com/feedback/chaleluc.html.

Please contact us at info@acdlabs.com if you need further details or have questions on the many ways in which modern software can be used to facilitate the elucidation of natural products.

Yours sincerely,

Dr. Michel R. J. Hachey,
Technical Marketing Specialist

For more details on the full suite of NMR Predictors see http://www.acdlabs.com/products/spec_lab/predict_nmr/

Download a catalogue of all our NMR products at http://www.acdlabs.com/download/catalogs/nmrcat.pdf

Using the technology of the ACD/NMR predictors and more, ACD/Structure Elucidator was able to correctly identify 58 molecules out of 60 spectral sets in the Journal of Natural Products in 2000. For more details see http://www.acdlabs.com/products/spec_lab/complex_tasks/str_elucidator/tech.html