1-(2,5,8,11,14-pentaoxatricyclo[13.7.0.017,21]docosa-1(15),16,21-trien-19-yl)ethanone | 197095-71-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(2,5,8,11,14-pentaoxatricyclo[13.7.0.017,21]docosa-1(15),16,21-trien-19-yl)ethanone
• CAS: 197095-71-9
• 化学式: C₁₉H₂₆O₆
• 分子量: 350.412
• InChiKey: XAKSTPYVSNETQH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.81
• 重原子数：
  25.0
• 可旋转键数：
  1.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  63.22
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  1-(2,5,8,11,14-pentaoxatricyclo[13.7.0.017,21]docosa-1(15),16,21-trien-19-yl)ethanone 在 potassium carbonate 、 zinc(II) iodide 作用下， 以 xylene 为溶剂， 反应 19.0h， 生成 ethyl 2-(2'-methylidenespiro[2,5,8,11,14-pentaoxatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene-19,3'-indole]-1'-yl)acetate
  参考文献：
  名称：

  New Crown Spirobenzopyrans as Light- and Ion-Responsive Dual-Mode Signal Transducers

  摘要：

  A new class of crown spirobenzopyrans were designed and synthesized. The crown spirobenzopyrans showed thermally irreversible photochromism only in the presence of alkali-metal cations accompanying cation-selective coloring efficiency. Thus, the new crown spirobenzopyrans could transmit information of two different simultaneous stimuli (ion and photon) to changes in their optical properties. The dual-mode signal transducer molecules developed here can be considered to perform ''AND'' gate type signal transduction based on photochromism of artificial receptors. Molecular recognition abilities and photochromic properties of the new crown spirobenzopyrans were characterized by use of NMR and FAB mass spectroscopies.

  DOI：

  10.1021/ja9707668
• 作为产物：
  描述：

  4',5'-bis(chloromethyl)(benzo-15-crown-5) 在 氢氧化钾 、 potassium carbonate 作用下， 以 四氢呋喃 、 水 、 N,N-二甲基甲酰胺 、 丙酮 为溶剂， 反应 17.0h， 生成 1-(2,5,8,11,14-pentaoxatricyclo[13.7.0.017,21]docosa-1(15),16,21-trien-19-yl)ethanone
  参考文献：
  名称：

  New Crown Spirobenzopyrans as Light- and Ion-Responsive Dual-Mode Signal Transducers

  摘要：

  A new class of crown spirobenzopyrans were designed and synthesized. The crown spirobenzopyrans showed thermally irreversible photochromism only in the presence of alkali-metal cations accompanying cation-selective coloring efficiency. Thus, the new crown spirobenzopyrans could transmit information of two different simultaneous stimuli (ion and photon) to changes in their optical properties. The dual-mode signal transducer molecules developed here can be considered to perform ''AND'' gate type signal transduction based on photochromism of artificial receptors. Molecular recognition abilities and photochromic properties of the new crown spirobenzopyrans were characterized by use of NMR and FAB mass spectroscopies.

  DOI：

  10.1021/ja9707668