2D NMR与分子力学计算研究带RF长链麦芽糖的溶液构象

波谱学杂志 ›› 1994, Vol. 11 ›› Issue (1): 103-106.

2D NMR与分子力学计算研究带R_F长链麦芽糖的溶液构象

王绮文¹, 李树森²

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

收稿日期:1993-01-04 修回日期:1993-04-10 出版日期:1994-03-05 发布日期:2018-01-20
基金资助:
中国科学院计算机化学开放实验室部分资助课题

DETERMINATION OF CONFORMATION OF A R_F-MALTOSE IN SOLUTION BY NMR AND MOLECULAR MECHANICS CALCULATIONS

Wang Qiwen¹, Li Shusen²

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

Received:1993-01-04 Revised:1993-04-10 Online:1994-03-05 Published:2018-01-20

摘要/Abstract

摘要： 本文研究带R_F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φ_OC₁'OC₄角为89.4°,中φ_OC₆C₅O(及φ_OC₆'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。

关键词: 2DNMR, 分子力学计算, 带R_F长链的麦芽糖

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 τ_m=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.

Key words: 2D NMR, Molecular mechanics calculation, R_F-maltose

王绮文, 李树森. 2D NMR与分子力学计算研究带R_F长链麦芽糖的溶液构象[J]. 波谱学杂志, 1994, 11(1): 103-106.

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.

[1]	施志坚, 董敏慧. β-苯甲酰基-γ-取代苯基-γ-丁酸内酯的NMR研究[J]. 波谱学杂志, 2000, 17(1): 35-40.
[2]	李聪, 欧阳明安, 汪汉卿. 黄花远志黄花皂甙D的二维核磁共振谱研究[J]. 波谱学杂志, 2000, 17(1): 41-46.
[3]	张虎, 杨秀伟, 崔育新. 吴茱萸碱、吴茱萸次碱和去氢吴茱萸碱的碳氢NMR信号全指定[J]. 波谱学杂志, 1999, 16(6): 563-568.
[4]	滕荣伟, 钟惠明, 陈昌祥, 王德祖. 三萜皂甙Tanguticoside A的NMR碳氢化学位移全指定[J]. 波谱学杂志, 1999, 16(5): 389-394.
[5]	杨秀伟, 赵静. 应用2D NMR技术研究原七叶树皂甙甙元的结构[J]. 波谱学杂志, 1999, 16(5): 417-422.
[6]	吴立军, 沈燕, 郑健, 吴斌, 郑璐. 丁香苷的核磁共振研究[J]. 波谱学杂志, 1999, 16(5): 465-467.
[7]	苏甫, 王化远. 瓦布贝母中一瓦布碱的2D NMR研究[J]. 波谱学杂志, 1999, 16(4): 350-355.
[8]	常琪, 陈迪华, 斯建勇, 沈连钢. 罗汉果甙V的核磁共振谱研究[J]. 波谱学杂志, 1994, 11(1): 43-48.