2-(10-(4-((S)-3-(2-((S)-3-(biphenyl-4-yl)-2-hydroxypropoxy)ethoxy)-2-hydroxypropyl)-1H-1,2,3-triazol-1-yl)decyl)-5-methoxy-3,6-dimethylcyclohexa-2,5-diene-1,4-dione | 1608464-08-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-(10-(4-((S)-3-(2-((S)-3-(biphenyl-4-yl)-2-hydroxypropoxy)ethoxy)-2-hydroxypropyl)-1H-1,2,3-triazol-1-yl)decyl)-5-methoxy-3,6-dimethylcyclohexa-2,5-diene-1,4-dione
• 英文别名: 2-[10-[4-[(2S)-2-hydroxy-3-[2-[(2S)-2-hydroxy-3-(4-phenylphenyl)propoxy]ethoxy]propyl]triazol-1-yl]decyl]-5-methoxy-3,6-dimethylcyclohexa-2,5-diene-1,4-dione
• CAS: 1608464-08-9
• 化学式: C₄₁H₅₅N₃O₇
• 分子量: 701.904
• InChiKey: HPMZUBGKMTYLRT-BCRBLDSWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.9
• 重原子数：
  51
• 可旋转键数：
  24
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  133
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  11-溴十一酸 在 ammonium persulfate 、 sodium azide 、 copper(ll) sulfate pentahydrate 、 4-甲基苯磺酸吡啶 、 silver nitrate 、 sodium ascorbate 作用下， 以 水 、 N,N-二甲基甲酰胺 、 乙腈 、 叔丁醇 为溶剂， 反应 28.0h， 生成 2-(10-(4-((S)-3-(2-((S)-3-(biphenyl-4-yl)-2-hydroxypropoxy)ethoxy)-2-hydroxypropyl)-1H-1,2,3-triazol-1-yl)decyl)-5-methoxy-3,6-dimethylcyclohexa-2,5-diene-1,4-dione
  参考文献：
  名称：

  Biological evaluation of new mimetics of annonaceous acetogenins: Alteration of right scaffold by click linkage with aromatic functionalities

  摘要：

  A small library of analogues of annonaceous acetogenins through click linkage with aromatic moieties is established using a convergent modular fragment-assembly approach. These analogues exhibited low micromolar inhibitory activities against the proliferation of several human cancer cell lines. Structure-activity relationship (SAR) of these analogues indicates that replacement of the methoxy groups of ubiquinone ring with methyl groups is proved to be a useful strategy for improving the anticancer activity of quinone-acetogenin hybrids. (C) 2014 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2014.03.062

文献信息

• Biological evaluation of new mimetics of annonaceous acetogenins: Alteration of right scaffold by click linkage with aromatic functionalities
  作者：Yanghan Liu、Qicai Xiao、Yongqiang Liu、Zheng Li、Yatao Qiu、Guang-Biao Zhou、Zhu-Jun Yao、Sheng Jiang

  DOI：10.1016/j.ejmech.2014.03.062

  日期：2014.5

  A small library of analogues of annonaceous acetogenins through click linkage with aromatic moieties is established using a convergent modular fragment-assembly approach. These analogues exhibited low micromolar inhibitory activities against the proliferation of several human cancer cell lines. Structure-activity relationship (SAR) of these analogues indicates that replacement of the methoxy groups of ubiquinone ring with methyl groups is proved to be a useful strategy for improving the anticancer activity of quinone-acetogenin hybrids. (C) 2014 Elsevier Masson SAS. All rights reserved.