| 1238824-46-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 1238824-46-8
• 化学式: C₁₈H₂₂N₈O₆
• 分子量: 446.423
• InChiKey: JUIPFJMDDAAGKT-STQMWFEESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.56
• 重原子数：
  32.0
• 可旋转键数：
  12.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  196.5
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  、 乙硫醇 在 三甲基氯硅烷 作用下， 以 二氯甲烷 为溶剂， 反应 12.5h， 以0.67 g的产率得到((2S,4S)-4-azido-2-(bis(ethylthio)methyl)pyrrolidin-1-yl)(4-(5-azidopentyloxy)-5-methoxy-2-nitrophenyl)methanone
  参考文献：
  名称：

  Synthesis of bis-1,2,3-triazolo-bridged unsymmetrical pyrrolobenzodiazepine trimers via ‘click’ chemistry and their DNA-binding studies

  摘要：

  New conceivable synthetic approach for the construction of nitrogen-rich 1,2,3-triazolo-pyrrolo[2,1-c] [1,4]benzodiazepine (TPBD, 3a-c) trimers has been developed. The first example of a bis-1,2,3-triazolo-bridged unsymmetrical PBD trimer has been successfully synthesized by employing a CuAAC type 'click' chemistry protocol. This efficient route generates tri-imine functionality in a single molecule. It has been envisaged that such tri-imine functionalities could bring in efficient interaction with DNA in a sequence-selective manner in the minor groove of duplex DNA. One of the representative analogues 3c has shown improved DNA-binding ability (Delta T(m) 23.7 degrees C) by thermal denaturation studies using CT-DNA and this data is also supported by molecular modeling (MD) studies. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2010.05.003
• 作为产物：
  描述：

  (2S,4S)-methyl 4-azido-1-(4-(5-azidopentyloxy)-5-methoxy-2-nitrobenzoyl)pyrrolidine-2-carboxylate 在 二异丁基氢化铝 作用下， 以 正己烷 、 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Synthesis of bis-1,2,3-triazolo-bridged unsymmetrical pyrrolobenzodiazepine trimers via ‘click’ chemistry and their DNA-binding studies

  摘要：

  New conceivable synthetic approach for the construction of nitrogen-rich 1,2,3-triazolo-pyrrolo[2,1-c] [1,4]benzodiazepine (TPBD, 3a-c) trimers has been developed. The first example of a bis-1,2,3-triazolo-bridged unsymmetrical PBD trimer has been successfully synthesized by employing a CuAAC type 'click' chemistry protocol. This efficient route generates tri-imine functionality in a single molecule. It has been envisaged that such tri-imine functionalities could bring in efficient interaction with DNA in a sequence-selective manner in the minor groove of duplex DNA. One of the representative analogues 3c has shown improved DNA-binding ability (Delta T(m) 23.7 degrees C) by thermal denaturation studies using CT-DNA and this data is also supported by molecular modeling (MD) studies. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2010.05.003