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Conformational analysis of 14-hydroxymodhephene by NMR, x-ray diffraction and molecular modeling studies

✍ Scribed by Benito Reyes-Trejo; Martha S. Morales-Ríos; E. Celina Alvarez-Cisneros; Pedro Joseph-Nathan

Publisher
John Wiley and Sons
Year
2003
Tongue
English
Weight
163 KB
Volume
41
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

The conformational state of the [3.3.3]propellane framework for 14‐hydroxymodhephene was determined by extensive application of one‐ and two‐dimensional ^1^H and ^13^C 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.

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