[(1R,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)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,30-pentakis(hydroxymethyl)-25-[(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-31-yl] naphthalene-2-sulfonate | 123826-45-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: [(1R,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)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,30-pentakis(hydroxymethyl)-25-[(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-31-yl] naphthalene-2-sulfonate
• CAS: 123826-45-9
• 化学式: C₅₅H₇₆O₃₄S₂
• 分子量: 1345.32
• InChiKey: BSDFLRJWRQUJHZ-PGSLDLKGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -7.2
• 重原子数：
  91
• 可旋转键数：
  12
• 环数：
  25.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  538
• 氢给体数：
  16
• 氢受体数：
  34

反应信息

• 作为反应物：
  描述：

  [(1R,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)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,30-pentakis(hydroxymethyl)-25-[(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-31-yl] naphthalene-2-sulfonate 在 barium dihydroxide 、 acetate buffer 、 calcium chloride 作用下， 以 乙醇 为溶剂， 生成
  参考文献：
  名称：

  A complete set of 3A,6X-di-O-sulfonylated α-cyclodextrins

  摘要：

  Each of 3A-O-(2-naphthalenesulfonyl)-6X-O-(mesitylenesulfonyl)-alpha-c yclodextrins (X=B, C, E, or F), which was prepared by the reaction of 3A-O-(2-naphthalenesulfonyl)-alpha-cyclodextrin with mesitylenesulfonyl chloride, was structurally determined through combination of chemical derivation and enzymatic hydrolysis.

  DOI：

  10.1016/s0040-4039(00)79100-3
• 作为产物：
  描述：

  3-O-(β-naphthylsulphonyl)-α-cyclodextrin 、 2,4,6-三甲基苯磺酰氯 生成 [(1R,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)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,30-pentakis(hydroxymethyl)-25-[(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-31-yl] naphthalene-2-sulfonate
  参考文献：
  名称：

  FUJITA, KAHEE;EGASHIRA, YOSHIMITSU;TAHARA, TSUTOMU;IMOTO, TAIJI;KOGA, TOS+, TETRAHEDRON LETT., 30,(1989) N0, C. 1285-1288

  摘要：

  DOI：

文献信息

• Synthesis and structure determination of 3A,6X-Di-O-arenesulfonyl-∝-cyclodextrins
  作者：Kahee Fujita、Yoshimitsu Egashira、Tsutomu Tahara、Taiji Imoto、Toshitaka Koga

  DOI：10.1016/s0040-4039(00)72738-9

  日期：1989.1

  A regioisomeric mixture of 3A-O-(β-naphthylsulfonyl)-6X-O- mesitylsulfonyl-∝-cyclodextrins (X = A−F) was prepared by the reaction of 3- O-(β-naphthylsulfonyl)-α-cyclodextrin with mesitylenesulfonyl chloride in pyridine. Each isomer was isolated and assigned.

  通过3 - O-（β-萘磺酰基）-α-的反应制备3 A -O-（β-萘磺酰基）-6 X -O-异磺酰基磺酰基-β-环糊精的区域异构混合物（X = A-F）。环糊精与亚甲基磺酰氯在吡啶中。分离并分配了每种异构体。