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Structure Revision of an Acorane Sesquiterpene Cordycepol A
D Sai Reddy1, Andrei G Kutateladze1
1Department of Chemistry and Biochemistry, University of Denver , Denver, Colorado 80208, United States.
Abstract:
Structure revision of a recently reported spirodecane sesquiterpene, cordycepol A, from fungi Cordyceps ophioglossoides was enabled by fast and accurate calculations of nuclear spin-spin coupling constants (SSCCs) with a relativistic force field (DU8c) parametric method. Two other reported cordycepols, B and C, are also identified as misassigned. Calculations of accurate SSCCs, which contain a wealth of structural information, offer a chemically intuitive tool for structure elucidation, rendering the whole structure revision process more guided and intentional, while augmenting in a synergistic way the calculations of chemical shifts.
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