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  • Title: Stereostructure assignment of medium-sized rings through an NMR-computational combined approach. Application to the new germacranes ketopelenolides C and D.
    Author: Fattorusso E, Luciano P, Romano A, Taglialatela-Scafati O, Appendino G, Borriello M, Fattorusso C.
    Journal: J Nat Prod; 2008 Dec; 71(12):1988-92. PubMed ID: 19007284.
    Abstract:
    The new germacrane derivatives ketopelenolides C and D have been isolated from great mugwort (Artemisia arborescens). Their stereostructure elucidation exemplifies some of the most common pitfalls facing the configurational assignment of medium-sized polyfunctionalized compounds. It was established through a combined strategy including chemical derivatization, NMR data analysis, molecular modeling, and quantum-mechanical calculations including a comparison between experimental 13C NMR data and a Boltzmann-weighted average of DFT-calculated 13C NMR chemical shifts.
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