Determination of the three-dimensional, solution-phase structure of the macrolide antibiotic oxolide in CD2Cl2 and D2O from NMR constraints.
The three-dimensional structure of the antibiotic oxolide, (9S,11S)-11-amino-9-deoxo-11,12-deoxy-9,12-epoxyerythromycin, was determined in CD2Cl2 through constrained molecular mechanics with constraints derived from proton NMR. The calculations yielded a well-defined global minimum. Data acquired for oxolide in D2O, although not as complete, indicate that the antibiotic adopts the same conformation in water.
Chemistry Department, Pomona College, Claremont, California 91711, USA. wsteinmetz@pomona.edu
Wayne E
WE
Steinmetz
Andrew
A
Sparrow
Ma
M
Somsouk
D000900:Anti-Bacterial Agents / Q000737:chemistry*; D017666:Deuterium Oxide; D018942:Macrolides / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods; D008958:Models, Molecular; D008968:Molecular Conformation
D000900:Anti-Bacterial Agents; D018942:Macrolides; D017666:Deuterium Oxide