油菜素内酯
化学
邻接
侧链
分子动力学
氯仿
立体化学
放松(心理学)
类固醇
计算化学
质子
溶剂
有机化学
植物生长
植物
生物化学
物理
心理学
社会心理学
量子力学
激素
生物
聚合物
作者
Matthias Stoldt,Andrea Porzel,Günter Adam,Wolfgang Brandt
标识
DOI:10.1002/(sici)1097-458x(199709)35:9<629::aid-omr147>3.0.co;2-e
摘要
Quantitative 2D NOE measurements and restrained molecular dynamics simulations (with explicit solvent) were carried out in order to determine preferential solution side chain conformations of the two most important native brassinosteroids, brassinolide and 24-epibrassinolide. The NOE assignment was assisted by 1D NOE difference spectroscopy and included prochiral assignment of the side chain methyl groups Me-26 and Me-27. 2D NOE intensities were converted into inter-proton distances using the 'complete relaxation matrix analysis' methodology. Restrained molecular dynamics simulations in a chloroform solvent box led to a well defined solution conformation in the case of brassinolide. The increased side chain flexibility in the case of 24-epibrassinolide is discussed, considering missing NOE correlations and vicinal proton coupling constants. © 1997 by John Wiley & Sons, Ltd.
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