Structural revisions of natural products by Computer-Assisted Structure Elucidation (CASE) systems

  • Mikhail Elyashberg, Antony J. Williams, Kirill Blinov
  • Natural Product Reports, January 2010, Royal Society of Chemistry
  • DOI: 10.1039/c002332a

How many chemical structures in the literature can be corrected using computer analysis of NMR data

What is it about?

The developers of CASE systems have been forced to overcome many obstacles hindering the development of a software application capable of drastically reducing the time and effort required to determine the structures of newly isolated organic compounds. Now that these systems are ready they can be used to check the quality of structure elucidation data reported in the literature.

Why is it important?

Skilled scientists commonly elucidate structures incorrectly. Computers can have a symbiotic relationship with scientists to assist in ensuring that the elucidation process if unbiased and, often, more accurate. This articles analyzes a number of examples where the elucidation is challenged and then corrected using computer-assisted structure elucidation.

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

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