| 螺双杯[4]芳烃-冠-3醚在溶液中构象的研究 |
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| 引用本文： | 张涛,毛希安,李建森,陈远荫.螺双杯[4]芳烃-冠-3醚在溶液中构象的研究[J].波谱学杂志,1999,16(1):28-32. |
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| 作者姓名： | 张涛 毛希安 李建森 陈远荫 |
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| 作者单位： | 1.中国科学院武汉物理与数学研究所, 波谱与原子分子物理国家重点实验室, 武汉 430071;2.武汉大学化学系, 武汉 430072 |
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| 摘 要： | 研究了螺双杯4]芳烃-冠-3醚在溶液状态下的1H、13C、1H-13C HMQC、1H-13C HMBC、1H-1H TOCSY等核磁共振谱,对其1H、13C谱进行了归属,确定了室温该化合物在溶液状态下的稳定构象为锥式,并利用2D NOESY近似求出杯芳烃区的各种氢的距离,以此为约束进行了模拟淬火计算,证实了2D NOESY谱中多种羟基存在方式,并利用二维交换矩阵计算得出几种羟基的交换速率及其与溶剂中痕量水的交换速率.
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| 关 键 词： | 螺双杯[4]芳烃-冠-3醚 核磁共振谱 化学交换 |
| 收稿时间： | 1998-11-24 |
THE CONFORMATION STUDY OF SPIROBISCALIX[4]ARENE-CROWN-3 IN SOLUTION |
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| Zhang Tao,Mao Xi'an,Li Jianshen,Chen Yuanyin.THE CONFORMATION STUDY OF SPIROBISCALIX[4]ARENE-CROWN-3 IN SOLUTION[J].Chinese Journal of Magnetic Resonance,1999,16(1):28-32. |
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| Authors: | Zhang Tao Mao Xi'an Li Jianshen Chen Yuanyin |
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| Institution: | 1.State Key Laboratory of Magnetic Resonance & Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, The Chinese Academy of Sciences, Wuhan 430071;2.Department of Chemistry, Wuhan University, Wuhan 430072 |
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| Abstract: | The conformation of spirobiscalix 4 arene crown 3 in solution is studied by NMR. Chemical shift assignments of 1H and 13 C indicate that this molecule takes the cone conformation at room temperature. Using the data of 2D NOESY spectra the distances between the protons are estimated by the isolated spin pair approximation through molecular modeling calculations. Exchange rates between the hydroxyl protons and the trace water in the solvent are also evaluated. |
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| Keywords: | Spirobiscalix 4 arene crown 3 NMR spectra Chemical exchange |
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