2-((4-chlorophenyl)amino)cyclohepta-2,4,6-trien-1-one (R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate | 1265478-18-9

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: 2-((4-chlorophenyl)amino)cyclohepta-2,4,6-trien-1-one (R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
• CAS: 1265478-18-9；1265478-28-1
• 化学式: C₁₃H₁₀ClNO*C₂₄H₄₀O₄
• 分子量: 624.261
• InChiKey: CXVCERWURVOIKH-SMOYURAASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.92
• 重原子数：
  44.0
• 可旋转键数：
  6.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  106.86
• 氢给体数：
  4.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  2,4,6-环庚三烯-1-酮,2-[(4-氯苯基)氨基]- 、 去氧胆酸 以 甲醇 、 乙酸乙酯 为溶剂， 生成 2-((4-chlorophenyl)amino)cyclohepta-2,4,6-trien-1-one (R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
  参考文献：
  名称：

  Prototropic tautomerism and solid-state photochromism of N-phenyl-2-aminotropones

  摘要：

  N-(4-X-phenyl)-2-aminotropones (X = methoxy, chloro, or nitro substituent) and their clathrate crystals with deoxycholic acid (DCA) were prepared and their prototropic phenomena were determined. Each 2-aminotropone derivative existed as a keto amine form in the crystal state irrespective of its substituent, which influenced the stability of keto amine or enol imine structure in solution. X-Ray crystal structure analysis of N-(4-methoxyphenyl)-2-aminotropone revealed the existence of bimolecular hydrogen bonds and close molecular packing, which would inhibit structural change necessary to photo-induced prototropic tautomerization. Thus, N-phenyl-2-aminotropones did not show photocoloration in the crystal state, while their clathrate crystals with DCA were found to exhibit photochromism. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2010.06.001