| 运用分子模拟计算和NMR研究确定化合物3-(3,5-二甲基-2-吡咯亚甲基)-5-溴-吲哚酮的绝对构型 |
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| 引用本文： | 郑志兵,胡远东.运用分子模拟计算和NMR研究确定化合物3-(3,5-二甲基-2-吡咯亚甲基)-5-溴-吲哚酮的绝对构型[J].波谱学杂志,1999,16(5):455-460. |
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| 作者姓名： | 郑志兵 胡远东 |
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| 作者单位： | 军事医学科学院毒物药物研究所, 北京 100850 |
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| 基金项目： | 国家杰出青年科学基金、国家重点基础研究发展规划(973计划)、国家863计划生物技术领域基金、军事医学科学院创新研究启动基金资助项目 |
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| 摘 要： | 用MM2和半经验AM1方法对化合物进行计算,获得化合物两种构型的原子间距离参数,依据1H NMR产生NOE效应所需条件预报分子中可能存在的NOE.通过与实验测得的核磁共振NOE效应结果对比,确定化合物构型.
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| 关 键 词： | MM2 AM1 NOE 构型 |
| 收稿时间： | 1999-05-10 |
IDENTIFIED GEOMETRICAL ISOMER OF COMPOUND 3-(3,5-DIMETHYL-2-PYRROLYL METHYLENE)-5-BROMO-INDOLONE BY USING THEORETICAL CALCULATION AND 1H NMR |
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| Zheng Zhibing,Hu Yuandong,Cui Guangyao,Xie Yunde,Jiao Kefang,Li Song.IDENTIFIED GEOMETRICAL ISOMER OF COMPOUND 3-(3,5-DIMETHYL-2-PYRROLYL METHYLENE)-5-BROMO-INDOLONE BY USING THEORETICAL CALCULATION AND 1H NMR[J].Chinese Journal of Magnetic Resonance,1999,16(5):455-460. |
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| Authors: | Zheng Zhibing Hu Yuandong Cui Guangyao Xie Yunde Jiao Kefang Li Song |
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| Institution: | Institute of Pharmacology and Toxicology, Academy of Military Medical Sciences, Beijing 100850 |
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| Abstract: | The methods of MM2 and AM1 of MOPAC97 was used to calculate the molecular geometrical isomers. The distance parameters of the atoms of the two configurations of the molecule were calculated, and the possible NOE effects were predicted according to the necessary condition of having NOE between atoms. The geometrical configuration of the molecule was confirmed by contrasting the results of experimental and predicted NOE effects. |
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| Keywords: | MM2 AM1 NOE Configuration |
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