(1Z,3Z)-1-[6,7-diethoxy-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]-4-hydroxy-4-phenylbut-3-en-2-one | 1196978-24-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (1Z,3Z)-1-[6,7-diethoxy-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]-4-hydroxy-4-phenylbut-3-en-2-one
• 英文别名: (Z,1Z)-1-(6,7-diethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-4-hydroxy-4-phenylbut-3-en-2-one
• CAS: 1196978-24-1
• 化学式: C₂₅H₂₉NO₄
• 分子量: 407.51
• InChiKey: QNFXMKMVAZQDSI-JZTLMNBPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  30
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  67.8
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  6,7-diethoxy-1,3,3-trimethyl-3,4-dihydroisoquinoline 、 6-phenyl-2,2-dimethyl-1,3-dioxin-4-one 以 甲苯 为溶剂， 反应 1.0h， 以89%的产率得到(1Z,3Z)-1-[6,7-diethoxy-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]-4-hydroxy-4-phenylbut-3-en-2-one
  参考文献：
  名称：

  Five-membered 2,3-dioxo heterocycles: LXV. Reaction of 1-methyl-3,4-dihydroisoquinolines with aroylketenes. crystalline and molecular structure of (1Z,3Z)-4-hydroxy-1-[6,7-dimethoxy-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]-4-phenylbut-3-en-2-one

  摘要：

  Aroylketenes generated in situ by thermolysis of 6-aryl-2,2-dimethyl-4H-1,3-dioxin-4-ones reacted with 3,3-dialkyl-1-methyl-3,4-dihydroisoquinolines to give (1Z,3Z)-4-aryl-4-hydroxy-1-[3,3-dialkyl-3,4-dihydroisoquinolin-1(2H)-ylidene]but-3-en-4-ones. The crystalline and molecular structure of (1Z,3Z)-4-hydroxy-1-[6,7-dimethoxy-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]-4-phenylbut-3-en-2-one was studied by X-ray diffraction.

  DOI：

  10.1134/s1070428009100157