Elucidating ‘undecipherable’ chemical structures using computer-assisted structure elucidation approaches

  • Elucidating ‘undecipherable’ chemical structures using CASE approaches
  • Mikhail Elyashberg, Kirill Blinov, Sergey Molodtsov, Antony Williams
  • Magnetic Resonance in Chemistry, January 2012, Wiley
  • DOI: 10.1002/mrc.2849

Elucidating "Undecipherable" Chemical Structures Using CASE

What is it about?

We have considered two examples of structures that were deemed too difficult to elucidate using traditional methods of 1D and 2D NMR spectra structural interpretation. In both cases the researchers used new, more challenging experimental techniques to perform small molecule structure elucidation. Using these examples we have tried to demonstrate that the application of a computer-assisted structure elucidation (CASE) approach is a viable alternative to rather sophisticated and laborious methods and, in these cases at least, could solve both problems quickly and reliably. We conclude that a modern CASE expert system should be considered as an integral part of a spectroscopists’ armory for quick and reliable structure elucidation. Our research has shown that it is now impossible to evaluate the capabilities of NMR experimental techniques in isolation from mathematical algorithms developed for 2D NMR data analysis and logically inferring all structures consistent with the experimental data and additional information. We believe that in future CASE software will become a common tool for NMR spectroscopists to apply, much like the software that is today an integral part of X-ray crystallography.

Why is it important?

It has been shown that in such cases when 2D NMR data are so fuzzy and contradictory that the human expert fails to infer structure of a new unknown compound employing CASE approach allows one to solve the problem


Prof. Dr. Mikhail Elyashberg
Advanced Chemistry Development Inc

I hope this article will attract attention of scientists to CASE capabilities and will stimulate further CASE development

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The following have contributed to this page: Dr Antony John Williams, Kirill Blinov, and Prof. Dr. Mikhail Elyashberg