(1S,2S,3R,4S,5S,6R)-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexane-1,2,4-triol | 1053256-80-6

• 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: (1S,2S,3R,4S,5S,6R)-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexane-1,2,4-triol
• CAS: 1053256-80-6
• 化学式: C₂₉H₃₄O₈
• 分子量: 510.584
• InChiKey: SBNQBYHIEFPJBA-AAVBVRJXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  37
• 可旋转键数：
  12
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  107
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  (1S,2S,3R,4S,5S,6R)-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexane-1,2,4-triol 在 水 、 sodium hydride 、 2,3-二氯-5,6-二氰基-1,4-苯醌 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 8.0h， 生成 dibenzyl [(1R,2R,3S,4S,5R,6S)-2,4-bis[bis(phenylmethoxy)phosphoryloxy]-6-hydroxy-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] phosphate
  参考文献：
  名称：

  Tools for Cell Signaling: Synthesis of the 3-Phosphatase-Resistant 1,3,4,5-InsP4 Mimic, 1D-myo-Inositol 1,4,5-Trisphosphate 3-Phosphorothioate

  摘要：

  The synthesis of 1D-myo-inositol 1,4,5-trisphosphate 3-phosphorothioate, a 3-phosphatase-resistant analogue of 1,3,4,5-InsP(4) is reported, and this compound is shown to elicit Ca-45(2+) release with an EC(50) which is comparable to that of the natural metabolite, thus supporting the idea that 1,3,4,5-InsP(4) can interact with the 1,4,5-InsP(3) receptors.

  DOI：

  10.1021/jo00088a003
• 作为产物：
  描述：

  [(1R,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3-[(4-methoxyphenyl)methoxy]-6-phenylmethoxycyclohexyl] benzoate 在 吡啶 、 sodium methylate 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 72.0h， 生成 (1S,2S,3R,4S,5S,6R)-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexane-1,2,4-triol
  参考文献：
  名称：

  Tools for Cell Signaling: Synthesis of the 3-Phosphatase-Resistant 1,3,4,5-InsP4 Mimic, 1D-myo-Inositol 1,4,5-Trisphosphate 3-Phosphorothioate

  摘要：

  The synthesis of 1D-myo-inositol 1,4,5-trisphosphate 3-phosphorothioate, a 3-phosphatase-resistant analogue of 1,3,4,5-InsP(4) is reported, and this compound is shown to elicit Ca-45(2+) release with an EC(50) which is comparable to that of the natural metabolite, thus supporting the idea that 1,3,4,5-InsP(4) can interact with the 1,4,5-InsP(3) receptors.

  DOI：

  10.1021/jo00088a003