利用核磁共振约束条件测定大环内酯类抗生素奥索利酸在CD2Cl2和D2O中的三维溶液相结构。
Determination of the three-dimensional, solution-phase structure of the macrolide antibiotic oxolide in CD2Cl2 and D2O from NMR constraints.
作者信息
Steinmetz Wayne E, Sparrow Andrew, Somsouk Ma
机构信息
Chemistry Department, Pomona College, Claremont, California 91711, USA.
出版信息
Magn Reson Chem. 2005 Jan;43(1):16-20. doi: 10.1002/mrc.1499.
DOI:10.1002/mrc.1499
PMID:15468276
Abstract
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.
摘要
抗生素奥索利德（(9S,11S)-11-氨基-9-脱氧-11,12-脱氧-9,12-环氧红霉素）的三维结构是在氘代二氯甲烷中通过受限分子力学确定的，其限制条件源自质子核磁共振。计算得出了一个明确的全局最小值。在重水中获取的奥索利德数据虽然不完整，但表明该抗生素在水中采用相同的构象。
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