[(1R,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34S,36R,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49S,50R)-39,40,41,42,43,44,45,46,47,48,49-undecahydroxy-5,10,15,20,25,30,37-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,38-tetradecaoxa-35-thianonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontan-50-yl] 2,4,6-trimethylbenzenesulfonate | 950686-90-5

• 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,31S,33R,34S,36R,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49S,50R)-39,40,41,42,43,44,45,46,47,48,49-undecahydroxy-5,10,15,20,25,30,37-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,38-tetradecaoxa-35-thianonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontan-50-yl] 2,4,6-trimethylbenzenesulfonate
• CAS: 950686-90-5
• 化学式: C₅₁H₇₈O₃₅S₂
• 分子量: 1315.29
• InChiKey: DSHOWYKLDPIZRM-VPIQTVNMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -10.5
• 重原子数：
  88
• 可旋转键数：
  10
• 环数：
  22.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  570
• 氢给体数：
  18
• 氢受体数：
  36

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,31S,33R,34S,36R,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49S,50R)-39,40,41,42,43,44,45,46,47,48,49-undecahydroxy-5,10,15,20,25,30,37-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,38-tetradecaoxa-35-thianonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontan-50-yl] 2,4,6-trimethylbenzenesulfonate 以 phosphate buffer 为溶剂， 反应 24.0h， 以84.4%的产率得到(1R,3R,4S,6S,7R,9R,11R,12S,14R,16R,17S,19R,21R,22S,24R,26R,27S,29R,31R,32S,34R,35S,37R,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R)-11,16,21,26,31,38,50-heptakis(hydroxymethyl)-2,5,8,10,13,15,18,20,23,25,28,30,33,39,51-pentadecaoxa-36-thiadecacyclo[32.3.2.23,7.29,12.214,17.219,22.224,27.229,32.04,6.035,37]henpentacontane-40,41,42,43,44,45,46,47,48,49-decol
  参考文献：
  名称：

  β-环糊精的选择性修饰：意外的串联反应使C2（A）和C2（B）通过硫原子交联。

  摘要：

  2（A），3（A）-Allopithio-2（B）-磺酰基-β-环糊精进行串联反应以生成空前的C2（A）-S-C2（B）-桥连的葡萄糖基-3（A）， 6（A）-脱水葡萄糖苷片段。

  DOI：

  10.1039/b703943c
• 作为产物：
  描述：

  [(1R,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34S,36S,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49S,50R)-39,40,41,42,43,44,45,46,47,48,49-undecahydroxy-5,10,15,20,25,30,37-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontan-50-yl] 2,4,6-trimethylbenzenesulfonate 在 硫脲 作用下， 以 盐酸 为溶剂， 以67.8%的产率得到[(1R,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34S,36R,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49S,50R)-39,40,41,42,43,44,45,46,47,48,49-undecahydroxy-5,10,15,20,25,30,37-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,38-tetradecaoxa-35-thianonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontan-50-yl] 2,4,6-trimethylbenzenesulfonate
  参考文献：
  名称：

  β-环糊精的选择性修饰：意外的串联反应使C2（A）和C2（B）通过硫原子交联。

  摘要：

  2（A），3（A）-Allopithio-2（B）-磺酰基-β-环糊精进行串联反应以生成空前的C2（A）-S-C2（B）-桥连的葡萄糖基-3（A）， 6（A）-脱水葡萄糖苷片段。

  DOI：

  10.1039/b703943c

文献信息

• Selective modification of β-cyclodextrin: an unexpected tandem reaction enables the cross-linking of C2A and C2B via a sulfur atom
  作者：Makoto Fukudome、Kazuki Yoshikawa、Kazutaka Koga、De-Qi Yuan、Kahee Fujita

  DOI：10.1039/b703943c

  日期：——

  2(A),3(A)-Alloepithio-2(B)-sulfonyl-beta-cyclodextrin undergoes a tandem reaction to generate an unprecedented C2(A)-S-C2(B)-bridged glucosyl-3(A),6(A)-anhydroglucoside segment.

  2（A），3（A）-Allopithio-2（B）-磺酰基-β-环糊精进行串联反应以生成空前的C2（A）-S-C2（B）-桥连的葡萄糖基-3（A）， 6（A）-脱水葡萄糖苷片段。