(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5-[[2-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methylamino]ethylamino]methyl]-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol | 1273585-05-9

• 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,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5-[[2-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methylamino]ethylamino]methyl]-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
• CAS: 1273585-05-9
• 化学式: C₅₃H₈₆N₂O₃₆
• 分子量: 1327.26
• InChiKey: VDSDHFQHBXRLJQ-FPJRDONLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -14
• 重原子数：
  91
• 可旋转键数：
  14
• 环数：
  22.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  598
• 氢给体数：
  24
• 氢受体数：
  38

反应信息

• 作为产物：
  描述：

  在 sodium tetrahydroborate 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 以0.45 g的产率得到(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5-[[2-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methylamino]ethylamino]methyl]-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
  参考文献：
  名称：

  基于β-环糊精的二核或三核锌（II）配合物促进羧酸和二磷酸酯水解

  摘要：

  基于具有双核单元的β-环糊精衍生物，合成了一种新的配体（L）6-单-（2-（2-（3-羟基-3-（羟甲基）-5-甲基苄氨基）-乙基氨基）-β-环糊精，并用于制备三金属双配体锌络合物（Zn 3（L 2−）2）。通过水解两种羧酸酯碳酸双（4-硝基苯基）酯（BNPC）和乙酸4-硝基苯酯（NA）和DNA模型双（4-硝基苯基）磷酸酯（BNPP）来研究复合物的酯酶活性。作为磷酸酯。BNPC的催化速率非常高，与未催化水解和1.62×10 2相比，催化速率提高了5.63×10 3倍。在pH = 7.0时，NA水解的催化速率比未催化水解提高了两倍。对于BNPP的催化水解，在pH = 8.50和35°C时，0.1 mM催化剂的初始一级速率常数为5.85×10 -8  s -1，比未催化水解高731倍。发现第二速率常数（k BNPP）为1.22×10 -3  M -1  s -1在pH = 10.0时。根据电位滴定研究，锌络合物以pH≥7

  DOI：

  10.1016/j.molcata.2010.11.037