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化学学报
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化学学报 ›› 2001, Vol. 59 ›› Issue (7): 1135-1138. 上一篇    下一篇

研究论文

β-环糊精-烟酸超分子体系的合成、表征及结构

周卫红;王瑾玲;缪文明   

  1. 清华大学生物系结构生物学实验室;天津师范大学化学与生命科学学院;晶体化 学研究所
  • 发布日期:2001-07-15

Synthesis, characterization, and structure of supramolecular compound β-CO-nicotinic acid

Zhou Weihong;Wang Jinling;Miao Wenming   

  • Published:2001-07-15

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465

被引次数

13 | 1

合成了β-环糊精-烟酸超分子体系，用差热分析和核磁共振等方法进行了表征，利用X射线衍射数据确定了其结构。分子式为(C42H70O35)·(C6O2H5N)·7.53(H2O)·0.73(CH3OH),属单斜晶系P21空间群，a=1.51616(4),b=1.02642(4),c=2.09296(3)nm,β=110.209(2)°,V=3.05659(3)nm^3。最小二乘修正结果，R=0.0576。晶体结构测定结果表明，这个超分子体系是属于较少见的“浅包结”方式，客体位于环糊精主体窄口端，伯羟基的O(66)，O(67)原子及大多数水分子处于无序状态，大量存在的分子内和分子间氢键，形成了一个密集的氢键网络。氢键是超分子体系形成及稳定存在的主要驱动力。

关键词: 环糊精, 烟酸, 超分子结构, 结构表征, 氢键, 晶体结构

A supramolecular compound, β-CO-nicotinic acid, was synthesized and characterized by DSC and 1^H NMR. It structure was determined by X- ray single-crystal diffraction technology. The formular is (C42H70O35) ·(C6O2H5N)· 7.53(H2O)·0.73(CH3OH), It crystallizes in the P21 space group of monoclinic crystal system, a=1.51616(4), b= 1.02642(4), c=2. 09296(3)nm, β=110.209(2)°,V= 3.05659(3) nm^3. The refinement converged at R=0.0576. The system belongs to "shallow inclusion" which is rarely found in the solved structures. The guest sits over the narrow rim of the host. The positions of O(66), O(67) and some oxygen atoms of water are disorder. There are so many hydrogen bonds that they build a dense hydrogen bonding net. The hydrogen-bond interaction is the main force to form the whole system and keep it stable.

Key words: CYCLODEXTRIN, NIACIN, SUPERMOLECULAR STRUCTURE, STRUCTURE CHARACTERISTICS, HYDROGEN BONDS, CRYSTAL STRUCTURE

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