Structure Revision of Asperjinone Using Computer-Assisted Structure Elucidation Methods

Mikhail Elyashberg, Kirill Blinov, Sergey Molodtsov, Antony J. Williams
  • Journal of Natural Products, January 2013, American Chemical Society (ACS)
  • DOI: 10.1021/np300218g

How Computer-Assisted Structure Elucidation was used to correct a structure in the literature

What is it about?

The elucidated structure of asperjinone was revised using a CASE system, a computer-assisted structure elucidation software platform called Structure Elucidator.

Why is it important?

Incorrect structures elucidated by manual approaches and reported in the literature are quite common and this example is one of many. Computer-assisted structure elucidation approaches can often outperform NMR spectroscopists now.

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http://dx.doi.org/10.1021/np300218g

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