(13S,17S,38S,42S)-1,4,26,29-tetrazanonacyclo[40.8.0.04,13.07,12.017,26.018,23.029,38.032,37.043,48]pentaconta-7,9,11,18,20,22,32,34,36,43,45,47-dodecaene-2,27-dione | 212561-63-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四氢异喹啉
• 英文名称: (13S,17S,38S,42S)-1,4,26,29-tetrazanonacyclo[40.8.0.04,13.07,12.017,26.018,23.029,38.032,37.043,48]pentaconta-7,9,11,18,20,22,32,34,36,43,45,47-dodecaene-2,27-dione
• CAS: 212561-63-2
• 化学式: C₄₆H₅₂N₄O₂
• 分子量: 692.944
• InChiKey: CUQOLGIMLTZDOP-ITMZJIMRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.5
• 重原子数：
  52
• 可旋转键数：
  0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  47.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (13S,17S,38S,42S)-1,4,26,29-tetrazanonacyclo[40.8.0.04,13.07,12.017,26.018,23.029,38.032,37.043,48]pentaconta-7,9,11,18,20,22,32,34,36,43,45,47-dodecaene-2,27-dione 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 反应 16.0h， 以51%的产率得到(13S,17S,38S,42S)-1,4,26,29-tetrazanonacyclo[40.8.0.04,13.07,12.017,26.018,23.029,38.032,37.043,48]pentaconta-7,9,11,18,20,22,32,34,36,43,45,47-dodecaene
  参考文献：
  名称：

  A route to chiral, non-racemic macroheterocycles

  摘要：

  By double alkylation of chiral isoquinoline formamidines, a 71% yield of the bis-1,3(1-tetrahydroisoquinolinyl)propane was formed in >95% ee, Macrocyclization using 2-bromoacetyl bromide gave the [9]-ring diazaheterocycle (11) and the [18]-ring tetra-azaheterocycle (12) in 24 and 57% yields, respectively. After reduction of these lactams, the title compounds 13 and 15 were obtained. X-ray structures are presented for these novel chiral ring systems. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(98)00560-2
• 作为产物：
  描述：

  [1-(3,4-Dihydro-1H-isoquinolin-2-yl)-meth-(E)-ylidene]-((S)-1-methoxymethyl-2-methyl-propyl)-amine 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 反应 24.0h， 生成 (13S,17S,38S,42S)-1,4,26,29-tetrazanonacyclo[40.8.0.04,13.07,12.017,26.018,23.029,38.032,37.043,48]pentaconta-7,9,11,18,20,22,32,34,36,43,45,47-dodecaene-2,27-dione
  参考文献：
  名称：

  A route to chiral, non-racemic macroheterocycles

  摘要：

  By double alkylation of chiral isoquinoline formamidines, a 71% yield of the bis-1,3(1-tetrahydroisoquinolinyl)propane was formed in >95% ee, Macrocyclization using 2-bromoacetyl bromide gave the [9]-ring diazaheterocycle (11) and the [18]-ring tetra-azaheterocycle (12) in 24 and 57% yields, respectively. After reduction of these lactams, the title compounds 13 and 15 were obtained. X-ray structures are presented for these novel chiral ring systems. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(98)00560-2