| 2D NMR与分子力学计算研究带RF长链麦芽糖的溶液构象 |
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| 引用本文： | 王绮文,李树森.2D NMR与分子力学计算研究带RF长链麦芽糖的溶液构象[J].波谱学杂志,1994,11(1):103-106. |
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| 作者姓名： | 王绮文 李树森 |
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| 作者单位： | 1. 中国科学院上海有机化学研究所生命有机化学国家重点实验室, 上海 200032;2. 中国科学院上海有机化学研究所, 上海 200032 |
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| 基金项目： | 中国科学院计算机化学开放实验室部分资助 |
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| 摘 要： | 本文研究带RF长链的麦芽糖在DMSO中的溶液构象。从一系列NOESY谱算得8对H-H之间的距离。分子力学计算中,根据能量最低原则,算得φOC1'OC4角为89.4°,中φOC6C5O(及φOC6'C5'O角)角为-177.2°时的构象最为稳定,从这一稳定构象读得的相应8对H-H间的距离与NOESY的结果符合。
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| 关 键 词： | 2DNMR 分子力学计算 带RF长链的麦芽糖 |
| 收稿时间： | 1993-01-04 |
DETERMINATION OF CONFORMATION OF A R_F-MALTOSE IN SOLUTION BY NMR AND MOLECULAR MECHANICS CALCULATIONS |
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| Wang Qiwen,Li Shusen.DETERMINATION OF CONFORMATION OF A R_F-MALTOSE IN SOLUTION BY NMR AND MOLECULAR MECHANICS CALCULATIONS[J].Chinese Journal of Magnetic Resonance,1994,11(1):103-106. |
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| Authors: | Wang Qiwen Li Shusen |
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| Institution: | 1. State Key Laboratory of Bio-organic and Natural Products Chemistry, Shanghai Institute of Organic Chemistry, The Chinese Academy of Sciences, Shanghai 200032;2. Shanghai Inst. of Org. Chem., The Chinese Academy of Sciences, Shanghai 200032 |
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| Abstract: | The conformation of 1-OCH2CH2C8F16Cl-maltose in solution has been determined by a combination of 2D NMR and molecular mechanics methods.From a series of NOESY expcriments,one with τm=400 ms was selected for H-H distances calculation.The molecular mechanics calculation started with the sugar-rings in chairform,CH3 used instead of RF group.Conformer 1 is convinced as the stable one in polar solvents by energy minimization. Good agreement is observed between the calculated and expermental H-H distances of conformer 1. |
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| Keywords: | 2D NMR Molecular mechanics calculation RF-maltose |
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