September 12, 2004, ACD/Labs SMASH 2004 Seminar

Verifying and Elucidating Chemical Structures Using ACD/Labs NMR Software

Brent Lefebvre

Abstract

The primary use of NMR instrumentation in the pharmaceutical and chemical industries is to obtain structural information of small molecules. With this in mind, ACD/Labs has put much effort and development into tools that can confirm a structural hypothesis with a process called "Verification". New developments in this area have recently made this mature technique much more accurate and reliable. It is now possible to "verify" the identity of a structure automatically without ever having to look at the NMR data. In the case that a structure is completely unknown, a structure elucidation must be undertaken. ACD/Structure Elucidator will take a flexible set of NMR spectra and a molecular weight, and produce a set of possible structures. These structures can then be ranked and filtered based on a match to the predicted spectrum.

These two solutions to structural problems are undoubtedly complimentary and offer the user the ability to attack an NMR problem from either front. Details of each procedure will be shown, with focus given to the new developments in these areas that make each procedure better with the newest version.

Download the presentation in MS PowerPoint (910 Kb ZIP file) or Adobe Acrobat format (627 Kb PDF file).

Relevant Products: Structure Elucidator, 1D NMR Processor, HNMR, CNMR

Relevant Solution: Structure Identification