7,37-Dioxa-12,18,26,32,43,45-hexazahexacyclo[36.2.2.23,6.113,17.120,24.127,31]heptatetraconta-1(40),3(47),4,6(46),13(45),14,16,20(44),21,23,27,29,31(43),38,41-pentadecaene-2,11,19,25,33-pentone | 928663-97-2

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酰胺类
• 英文名称: 7,37-Dioxa-12,18,26,32,43,45-hexazahexacyclo[36.2.2.23,6.113,17.120,24.127,31]heptatetraconta-1(40),3(47),4,6(46),13(45),14,16,20(44),21,23,27,29,31(43),38,41-pentadecaene-2,11,19,25,33-pentone
• CAS: 928663-97-2
• 化学式: C₃₉H₃₄N₆O₇
• 分子量: 698.735
• InChiKey: ARROYYRJIMZCKB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  52
• 可旋转键数：
  0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  178
• 氢给体数：
  4
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  1,3-二噻烷 、 7,37-Dioxa-12,18,26,32,43,45-hexazahexacyclo[36.2.2.23,6.113,17.120,24.127,31]heptatetraconta-1(40),3(47),4,6(46),13(45),14,16,20(44),21,23,27,29,31(43),38,41-pentadecaene-2,11,19,25,33-pentone 在 正丁基锂 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 2.0h， 生成
  参考文献：
  名称：

  Photoactive Barbiturate Receptors:  An Ultimate Lock-and-Key System in Which the Key Unlocks the Lock

  摘要：

  Conditional photofragmentation is achieved with binary systems incorporating the isophthaloyl bis-aminopyridine barbiturate recognition motif and dithiane- or trithiane-based photolabile modules, which cleave only in the presence of an external sensitizer. The components of the host-guest molecular recognition pair were each outfitted with either the sensitizer or the photocleavable module. In these pairs, photoinduced fragmentation is contingent on a molecular recognition event, which brings the sensitizer into the immediate proximity of the photolabile latch.

  DOI：

  10.1021/ol0700153
• 作为产物：
  描述：

  4,4'-二羟基二苯甲酮 在 氢氧化钾 、 氯化亚砜 、 potassium carbonate 、 三乙胺 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 36.0h， 生成 7,37-Dioxa-12,18,26,32,43,45-hexazahexacyclo[36.2.2.23,6.113,17.120,24.127,31]heptatetraconta-1(40),3(47),4,6(46),13(45),14,16,20(44),21,23,27,29,31(43),38,41-pentadecaene-2,11,19,25,33-pentone
  参考文献：
  名称：

  Photoactive Barbiturate Receptors:  An Ultimate Lock-and-Key System in Which the Key Unlocks the Lock

  摘要：

  Conditional photofragmentation is achieved with binary systems incorporating the isophthaloyl bis-aminopyridine barbiturate recognition motif and dithiane- or trithiane-based photolabile modules, which cleave only in the presence of an external sensitizer. The components of the host-guest molecular recognition pair were each outfitted with either the sensitizer or the photocleavable module. In these pairs, photoinduced fragmentation is contingent on a molecular recognition event, which brings the sensitizer into the immediate proximity of the photolabile latch.

  DOI：

  10.1021/ol0700153