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Conformational analysis of 14‐hydroxymodhephene by NMR,x‐ray diffraction and molecular modeling studies
Abstract:The conformational state of the 3.3.3]propellane framework for 14‐hydroxymodhephene was determined by extensive application of one‐ and two‐dimensional 1H and 13C NMR spectroscopy combined with x‐ray diffraction studies of a synthesized derivative, spectral simulation and molecular modeling. The conformational rigidity of the molecule in solution, established at room temperature, revealed the existence of envelope conformers for both cyclopentane fragments, with C‐7 puckered endo and C‐10 exo with respect to the mean plane containing the B and C rings. Copyright © 2003 John Wiley & Sons, Ltd.
Keywords:NMR  1H NMR  13C NMR  [3  3  3]propellanes  modhephenes  spin–  spin coupling  conformation  x‐ray  molecular modeling
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