Naturalproductman’s Blog

Hey, is that a natural product?!

Structure Elucidation with Computers

Posted by naturalproductman on April 6, 2011

Dean Tantillo and colleague at UC Davis have reported in the Journal of Natural Products on the structural reassignment of a natural product (nobilisitine) based on density functional theory calculations (B3LYP mPW1PW91).

reassignment

JNP paper

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2 Responses to “Structure Elucidation with Computers”

  1. Michael Lodewyk said

    Small correction… The chemical shift calculations were done with the mPW1PW91 functional.

    ~colleague

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