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Structural and conformational study of macrocyclic polyethers by NMR spectroscopy and molecular modeling

✍ Scribed by A. Philippon; M. Laguerre; M. Petraud; I. Pianet

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 287 KB
Volume: 35
Category: Article
ISSN: 0749-1581
DOI: 10.1002/(sici)1097-458x(199711)35:10<691::aid-omr155>3.0.co;2-6

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✦ Synopsis

Two macrocyclic polyether isomers were obtained by radical cyclization of (E)-8-iodo-3,6-dioxaoctyl-3ethoxycarbonylpropenoate and separated by liquid-solid chromatography over silica gel. They were characterized, for the Ðrst time, by two-dimensional NMR ; notably, the HMBC experiment gave access to the assignment of the two isomers through coupling via the carbonyl oxygen belonging to the macroheterocycle. The determination of the coupling, associated with Monte Carlo simulation, gave information on the conformational space of these two 3J HH isomers and showed that 85 conformers for one isomer and 29 conformers for the other were in equilibrium in the solution mixture. These results are discussed with regard to the complexing properties of these macrocyclic polyethers.

1997

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