The absolute configuration of dibromopalau'amine.

The absolute configuration of dibromopalau'amine.
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DOI：
10.1002/ejoc.201001392
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发表时间：
2010-12
期刊：
European Journal of Organic Chemistry
影响因子：
2.8
通讯作者：
U. Reinscheid;M. Köck;Christine Cychon;V. Schmidts;C. Thiele;C. Griesinger
U. Reinscheid;M. Köck;Christine Cychon;V. Schmidts;C. Thiele;C. Griesinger
中科院分区：
化学3区
文献类型：
--
作者：
U. Reinscheid;M. Köck;Christine Cychon;V. Schmidts;C. Thiele;C. Griesinger

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用3 J偶合、ROE和残余偶极偶合等NMR参数确定了二溴帕劳胺的构象系综和相对构型。在此基础上，用密度泛函理论计算了体系的电子圆二色性和旋光色散谱，并与实验结果进行了比较。用此方法测定了天然产物（-）-二溴帕劳胺的绝对构型为6S，10 R，11 S，12 S，16 R，17 S，18 S，20 S。
We determined the ensemble of conformations and the relative configuration of dibromopalau'amine by using NMR parameters such as 3 J couplings, ROEs and residual dipolar couplings. Based on the ensemble electronic circular dichroism (ECD) and optical rotatory dispersion (ORD) spectra were calculated using DFT and compared to experiment. By this method the absolute configuration of natural (-)-dibromopalau'amine was determined as 6S,10R,11S,12S,16R,17S, 18S,20S.