[(2E)-2-[(2-butoxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-methylquinolin-6-yl] [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate | 874949-71-0

• 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: [(2E)-2-[(2-butoxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-methylquinolin-6-yl] [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
• CAS: 874949-71-0
• 化学式: C₄₇H₆₃NO₆
• 分子量: 738.02
• InChiKey: GBBPHVNBDOWSIM-JZWPJYDRSA-N

物化性质

• 沸点：
  784.1±70.0 °C(predicted)
• 密度：
  1.16±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  10.89
• 重原子数：
  54.0
• 可旋转键数：
  12.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  82.14
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  [(2E)-2-[(2-butoxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-methylquinolin-6-yl] [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate 、 6-iodo-N-methyl-2-quinaldinium iodide 在 喹啉 作用下， 以 正丁醇 、 苯 为溶剂， 反应 12.0h， 以80%的产率得到
  参考文献：
  名称：

  Synthesis of New Cholesterol- and Sugar-Anchored Squaraine Dyes:  Further Evidence of How Electronic Factors Influence Dye Formation

  摘要：

  Synthesis of new quinaldine-based squaraine dyes linked to cellular recognition elements that exhibit near-infrared absorption (> 740 nm) are described. Both product analysis and theoretical calculations substantiate the interesting electronic effects of various substituents in the dye formation reaction. These results are useful in the synthesis of symmetrical and unsymmetrical squaraine dyes that can have potential biological and photodynamic therapeutical applications.

  DOI：

  10.1021/ol052639j
• 作为产物：
  描述：

  胆固醇甲酰氯 、 3-butoxy-4-[(E)-(6-hydroxy-1-methylquinolin-2-ylidene)methyl]cyclobut-3-ene-1,2-dione 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 6.0h， 以95%的产率得到[(2E)-2-[(2-butoxy-3,4-dioxocyclobuten-1-yl)methylidene]-1-methylquinolin-6-yl] [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
  参考文献：
  名称：

  Synthesis of New Cholesterol- and Sugar-Anchored Squaraine Dyes:  Further Evidence of How Electronic Factors Influence Dye Formation

  摘要：

  Synthesis of new quinaldine-based squaraine dyes linked to cellular recognition elements that exhibit near-infrared absorption (> 740 nm) are described. Both product analysis and theoretical calculations substantiate the interesting electronic effects of various substituents in the dye formation reaction. These results are useful in the synthesis of symmetrical and unsymmetrical squaraine dyes that can have potential biological and photodynamic therapeutical applications.

  DOI：

  10.1021/ol052639j