Structure Elucidation of Briarane Diterpenoids Using Molecular Mechanics Calculations

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  • Yasuto Uchio
    School of Allied Medical Sciences, Faculty of Medicine, Kagoshima University
  • Natsuki K Kubota
    Department of Chemistry, Graduate School of Science, Hiroshima University
  • Takeharu Haino
    Department of Chemistry, Graduate School of Science, Hiroshima University
  • Yoshimasa Fukazawa
    Department of Chemistry, Graduate School of Science, Hiroshima University

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<jats:title>Abstract</jats:title> <jats:p>A combination of NMR analysis and molecular mechanics calculations has succeeded in the determination of the stereostructure of flexible briarane diterpenoids. The molecular mechanics calculations disclosed the multi-conformational nature of the briarane diterpenoids and gave a successful reproduction of the observed 3J coupling constants to give the correct relative configuration of each stereogenic center in these molecules. An X-ray crystallographic study of these diterpenoids supports the reliable performance of the structure elucidation of these compounds.</jats:p>

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