Conformational analysis of a marine antineoplastic macrolide, bryostatin 10
Conformational analysis of a marine antineoplastic macrolide, bryostatin 10
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DOI：
10.1016/0040-4020(95)01080-7
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发表时间：
1996-02-12
期刊：
影响因子：
2.1
通讯作者：
Herald, CL
中科院分区：
文献类型：
--
作者：
Kamano, Y;Zhang, HP;Herald, CL
用光谱学和计算化学方法分析了海洋抗肿瘤大环内酯类化合物Bryostatin 10在氯化镉中的构象。600 MHz同核二维核磁共振技术的结合使我们能够完全指定CDCl3中Bryostatin 10的H-1信号。通过相敏ROESY谱、温度对氢质子的影响和3(J)邻位偶合常数确定了其溶液的构象。受约束的分子动力学模拟得到了该化合物在溶液中的明确构象，该构象与固体中观察到的Bryostatin 2的构象相同。
Conformation of bryostatin 10, a marine antineoplastic macrolide, in CDCl3 was analyzed by the spectroscopic and computational chemical methods. A combination of homonuclear two-dimensional NMR techniques at 600 MHz have enabled us to perform complete assignment of the H-1 signals of bryostatin 10 in CDCl3. The conformation of its solution form was elucidated by a phase sensitive ROESY spectrum, temperature effect on OH proton and 3(J) vicinal coupling constants. Restrained molecular-dynamics simulation led to a well defined conformation of the compound in solution, which was found to be homologous to that of bryostatin 2 observed in the solid state.