[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,30-tris(hydroxymethyl)-15,25-bis[(2,4,6-trimethylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl 2,4,6-trimethylbenzenesulfonate | 91899-99-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,30-tris(hydroxymethyl)-15,25-bis[(2,4,6-trimethylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl 2,4,6-trimethylbenzenesulfonate
• CAS: 91899-99-9
• 化学式: C₆₃H₉₀O₃₆S₃
• 分子量: 1519.58
• InChiKey: BKMUDOUIOLVJOZ-GDPGAHJBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -4.6
• 重原子数：
  102
• 可旋转键数：
  15
• 环数：
  25.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  570
• 氢给体数：
  15
• 氢受体数：
  36

反应信息

• 作为反应物：
  描述：

  吡啶 、 [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,30-tris(hydroxymethyl)-15,25-bis[(2,4,6-trimethylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl 2,4,6-trimethylbenzenesulfonate 以23%的产率得到
  参考文献：
  名称：

  ¹H NMR Study of the Regioisomers of PrimaryO-Di- and Trisubstituted α-Cyclodextrins

  摘要：

  双[C(6)-O-磺酸酯化]α-环糊精和三[C(6)-O-磺酸酯化]α-环糊精的区域异构体以令人满意的产率转化为相应的C(6)-吡啶铵衍生物，这些衍生物呈现出用于区域异构体鉴定的1H NMR信号的特征分裂模式。正电荷吡啶铵基团之间的电静态排斥相互作用在某些区域异构体中观察到的1H NMR信号显著分裂中起着重要作用。

  DOI：

  10.1246/bcsj.61.3409
• 作为产物：
  描述：

  6(A),6(C)-dimesitylenesulfonyl-α-CD 在 吡啶 作用下， 生成 6^A,6^B,6^D-Tris(O-mesitylenesulfonyl)-α-cyclodextrin 、 6^A,6^B,6^E-Tris(O-mesitylenesulfonyl)-α-cyclodextrin 、 [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,30-tris(hydroxymethyl)-15,25-bis[(2,4,6-trimethylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl 2,4,6-trimethylbenzenesulfonate 、 [(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20-tris(hydroxymethyl)-25,30-bis[(2,4,6-trimethylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl 2,4,6-trimethylbenzenesulfonate
  参考文献：
  名称：

  形成α-环糊精的二和三-6-O-均三甲磺酸盐的区域选择性

  摘要：

  定量分析α-环糊精（α-CD）与均三甲磺酰氯（MessCl）的反应产物表明，α-CD伯羟基的二-和三-甲磺酰基磺酰化具有区域选择性。单-6-O-亚甲磺酰基-α-CD与MessCl在吡啶中的反应产生的6（A），6（C）-二-O-亚甲磺酰基-α-CD少于6（A），6（B）-二-O-均三甲磺酰基-α-CD。6（A），6（D）-二-O-亚甲磺酰基-α-CD与MessCl的反应产生较少的6（A），6（B），6（E）-三-O-亚甲磺酰基-α-CD比6（A），6（B），6（D）-三-O-均三甲磺酰基-α-CD。这些结果表明，与吡喃葡萄糖-A（Glc-A）连接的均三甲磺酰基会进一步延迟Glc-C的伯羟基的均三甲磺酰基化。

  DOI：

  10.1016/j.carres.2014.10.027

文献信息

• 6A6B-, 6A6C-, and 6A6D-disulfonates of .alpha.-cyclodextrin
  作者：Kahee Fujita、Atsuo Matsunaga、Taiji Imoto

  DOI：10.1021/ja00331a061

  日期：1984.9
• 6-Polysubstituted .alpha.-cyclodextrins. Application of Korner's absolute method of isomer determination
  作者：Kahee. Fujita、Hatsuo. Yamamura、Atsuo. Matsunaga、Taiji. Imoto、Kunihide. Mihashi、Toshihiro. Fujioka

  DOI：10.1021/ja00275a042

  日期：1986.7