(6aS)-3-[8-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]triazol-1-yl]octoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one | 1037070-47-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: (6aS)-3-[8-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]triazol-1-yl]octoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• CAS: 1037070-47-5
• 化学式: C₃₇H₄₅N₇O₆
• 分子量: 683.808
• InChiKey: PHYPZINYSJHAPI-SVBPBHIXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  50
• 可旋转键数：
  15
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  133
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  [2-amino-4-[8-[4-[[5-amino-4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]triazol-1-yl]octoxy]-5-methoxyphenyl]-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone 在 calcium carbonate 、 mercury dichloride 作用下， 以 水 、 乙腈 为溶剂， 反应 12.0h， 以78%的产率得到(6aS)-3-[8-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]triazol-1-yl]octoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
  参考文献：
  名称：

  Synthesis of C8–C8/C2–C8-linked triazolo pyrrolobenzodiazepine dimers by employing ‘click’ chemistry and their DNA-binding affinity

  摘要：

  A series of 1,2,3-triazole-containing pyrrolo[2,1-c][1,4]benzodiazepine dimers have been prepared efficiently by employing a 'click' chemistry protocol. This method involves 1,3-dipolar cycloaddition of terminal alkynes with organic azides using a Cu(I)-catalyst. Further, these molecules exhibited interesting DNA-binding affinity profiles. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2008.04.006

文献信息

• Synthesis of C8–C8/C2–C8-linked triazolo pyrrolobenzodiazepine dimers by employing ‘click’ chemistry and their DNA-binding affinity
  作者：Ahmed Kamal、S. Prabhakar、N. Shankaraiah、Ch. Ratna Reddy、P. Venkat Reddy

  DOI：10.1016/j.tetlet.2008.04.006

  日期：2008.5

  A series of 1,2,3-triazole-containing pyrrolo[2,1-c][1,4]benzodiazepine dimers have been prepared efficiently by employing a 'click' chemistry protocol. This method involves 1,3-dipolar cycloaddition of terminal alkynes with organic azides using a Cu(I)-catalyst. Further, these molecules exhibited interesting DNA-binding affinity profiles. (C) 2008 Elsevier Ltd. All rights reserved.