(2S,3R,4S,5R,6R)-2-[4-[[2-[bis[(2-hydroxyphenyl)methyl]amino]ethyl-(pyridin-2-ylmethyl)amino]-(1,2,4-triazol-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol | 1375797-29-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (2S,3R,4S,5R,6R)-2-[4-[[2-[bis[(2-hydroxyphenyl)methyl]amino]ethyl-(pyridin-2-ylmethyl)amino]-(1,2,4-triazol-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• CAS: 1375797-29-7
• 化学式: C₃₇H₄₂N₆O₈
• 分子量: 698.776
• InChiKey: POLIMGHWFJBGIY-DKNRUIMNSA-N

物化性质

• 沸点：
  891.9±75.0 °C(Predicted)
• 密度：
  1.40±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  51
• 可旋转键数：
  15
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  190
• 氢给体数：
  6
• 氢受体数：
  13

反应信息

• 作为反应物：
  描述：

  (2S,3R,4S,5R,6R)-2-[4-[[2-[bis[(2-hydroxyphenyl)methyl]amino]ethyl-(pyridin-2-ylmethyl)amino]-(1,2,4-triazol-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 在 水 、 sodium methylate 、 2-巯基乙醇 、 magnesium chloride 、 β-galactosidase 作用下， 以 甲醇 、 苯 为溶剂， 反应 31.0h， 生成 (2S,3R,4S,5R,6R)-2-[4-[[2-[bis[(2-hydroxyphenyl)methyl]amino]ethyl-(pyridin-2-ylmethyl)amino]-(1,2,4-triazol-1-yl)methyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
  参考文献：
  名称：

  A new class of bioactivable self-immolative N,O-ligands

  摘要：

  A hexadentate ligand built on an amine-bis(phenol) skeleton with an aminal, self-immolative moiety is presented. Synthesis of the ligand is convenient and relatively high yielded. Moreover, it enables synthesis of many derivatives, both in the amino-phenol and aminal fragment (various heterocycles). Once the final hexadentate ligand is synthesized via the Katritzky reaction, it becomes prone to hydrolysis. Bioactivation by beta-galactosidase cleaves the glycosylic bond and a spontaneous collapse of the aminal fragment occurs, thus leading to a pentadentate chelate. This bioactivation has been shown for pyrazole, 1,2,4-triazole and benzotriazole derivatives. (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.03.017
• 作为产物：
  描述：

  (2S,3R,4S,5R,6R)-2-[4-[benzotriazol-1-yl-[2-[bis[(2-hydroxyphenyl)methyl]amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 在 水 、 sodium methylate 、 2-巯基乙醇 、 magnesium chloride 、 β-galactosidase 作用下， 以 甲醇 、 苯 为溶剂， 反应 35.0h， 生成 (2S,3R,4S,5R,6R)-2-[4-[[2-[bis[(2-hydroxyphenyl)methyl]amino]ethyl-(pyridin-2-ylmethyl)amino]-(1,2,4-triazol-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
  参考文献：
  名称：

  A new class of bioactivable self-immolative N,O-ligands

  摘要：

  A hexadentate ligand built on an amine-bis(phenol) skeleton with an aminal, self-immolative moiety is presented. Synthesis of the ligand is convenient and relatively high yielded. Moreover, it enables synthesis of many derivatives, both in the amino-phenol and aminal fragment (various heterocycles). Once the final hexadentate ligand is synthesized via the Katritzky reaction, it becomes prone to hydrolysis. Bioactivation by beta-galactosidase cleaves the glycosylic bond and a spontaneous collapse of the aminal fragment occurs, thus leading to a pentadentate chelate. This bioactivation has been shown for pyrazole, 1,2,4-triazole and benzotriazole derivatives. (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.03.017