tert-butyl 6-(6-(3-(4,7-dimethoxybenzo[d][1,3]dioxol-5-yl)-6-methoxy-4-oxo-4H-chromen-7-yloxy)hexanamido)hexylcarbamate | 1415914-36-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 异黄酮类化合物
• 英文名称: tert-butyl 6-(6-(3-(4,7-dimethoxybenzo[d][1,3]dioxol-5-yl)-6-methoxy-4-oxo-4H-chromen-7-yloxy)hexanamido)hexylcarbamate
• CAS: 1415914-36-1
• 化学式: C₃₆H₄₈N₂O₁₁
• 分子量: 684.784
• InChiKey: MYVGFBKLBCHSHA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.36
• 重原子数：
  49.0
• 可旋转键数：
  18.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  153.02
• 氢给体数：
  2.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  tert-butyl 6-(6-(3-(4,7-dimethoxybenzo[d][1,3]dioxol-5-yl)-6-methoxy-4-oxo-4H-chromen-7-yloxy)hexanamido)hexylcarbamate 在 三乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 生成 6-(3-(4,7-dimethoxybenzo[d][1,3]dioxol-5-yl)-6-methoxy-4-oxo-4H-chromen-7-yloxy)-N-(6-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexyl)hexanamide
  参考文献：
  名称：

  Design, synthesis, and biological evaluation of the analogues of glaziovianin A, a potent antitumor isoflavone

  摘要：

  Various analogues of glaziovianin A, an antitumor isoflavone, were synthesized, and their biological activities were evaluated. O-7-modified glaziovianin A showed strong cytotoxicity against HeLa S-3 cells. Compared to glaziovianin A, the O-7-benzyl and O-7-propargyl analogues were more cytotoxic against HeLa S-3 cells and more potent M-phase inhibitors. Furthermore, O-7-modified molecular probes of glaziovianin A were synthesized for biological studies. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2012.08.005
• 作为产物：
  描述：

  tert-butyl 6-(6-(benzyloxy)hexanamido)hexylcarbamate 在 N-溴代丁二酰亚胺(NBS) 、 5% Pd/C 、 氢气 、 potassium carbonate 、 三苯基膦 作用下， 以 乙醇 、 二氯甲烷 、 水 为溶剂， 反应 34.0h， 生成 tert-butyl 6-(6-(3-(4,7-dimethoxybenzo[d][1,3]dioxol-5-yl)-6-methoxy-4-oxo-4H-chromen-7-yloxy)hexanamido)hexylcarbamate
  参考文献：
  名称：

  Design, synthesis, and biological evaluation of the analogues of glaziovianin A, a potent antitumor isoflavone

  摘要：

  Various analogues of glaziovianin A, an antitumor isoflavone, were synthesized, and their biological activities were evaluated. O-7-modified glaziovianin A showed strong cytotoxicity against HeLa S-3 cells. Compared to glaziovianin A, the O-7-benzyl and O-7-propargyl analogues were more cytotoxic against HeLa S-3 cells and more potent M-phase inhibitors. Furthermore, O-7-modified molecular probes of glaziovianin A were synthesized for biological studies. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2012.08.005