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

Chinese Journal of Magnetic Resonance ›› 1994, Vol. 11 ›› Issue (1): 103-106.

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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 Published:1994-03-05 Online:2018-01-20

Abstract

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

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

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