ISSN:
0749-1581
Keywords:
13C-13C coupling
;
13C enrichment
;
Simulation
;
1D 13C COSY
;
Chemistry
;
Analytical Chemistry and Spectroscopy
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The estrogen receptor ligand meso-hexestrol has been synthesized with 13C enrichment (98 at.%) at every position. 13C NMR spectra of the intermediates were obtained and 13C-13C coupling patterns analyzed. The complex 13C NMR spectrum of [13C18]-meso-hexestrol was simplified through the use of selective 13C decoupling. Several 13C-13C coupling constants were estimated from the decoupled spectra and refined via iterative simulation. Some additional coupling constants were measured in selective one-dimensional 13C COSY spectra. Coupling constants are reported to an accuracy of ±0.4-1 Hz. This study demonstrates the feasibility of determining 13C-13C coupling constants in highly 13C-substituted compounds; such compounds are expected to be used with increased frequency in studying receptor-ligand interactions by polarization transfer methods.
Additional Material:
14 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/mrc.1260311105
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