Ethyl 2-[[3,11,19-tribenzyl-7,15,23-trichloro-26,27-bis(2-ethoxy-2-oxoethoxy)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxy]acetate | 1041185-56-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Ethyl 2-[[3,11,19-tribenzyl-7,15,23-trichloro-26,27-bis(2-ethoxy-2-oxoethoxy)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxy]acetate
• CAS: 1041185-56-1
• 化学式: C₅₇H₆₀Cl₃N₃O₉
• 分子量: 1037.48
• InChiKey: CAQYQOZKBBUEEW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.1
• 重原子数：
  72
• 可旋转键数：
  21
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  116
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  Ethyl 2-[[3,11,19-tribenzyl-7,15,23-trichloro-26,27-bis(2-ethoxy-2-oxoethoxy)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxy]acetate 、 1-萘甲基胺 以 甲醇 、 甲苯 为溶剂， 反应 168.0h， 以42%的产率得到N-(naphthalen-1-ylmethyl)-2-[[3,11,19-tribenzyl-7,15,23-trichloro-26,27-bis[2-hydroxy-2-(naphthalen-1-ylmethylimino)ethoxy]-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxy]ethanimidic acid
  参考文献：
  名称：

  Conformation-Selective Synthesis and Binding Properties of N-Benzylhexahomotriaza-p-chlorocalix[3]trinaphthylamide

  摘要：

  N-Benzylhexahomotriaza-p-chlorocalix[3]trinaphthylamide in partial cone conformation was selectively synthesized by appropriately controlling the steric effect during the amidation reactions of N-benzylhexahomotriaza-p-chlorocalix[3]tri-(ethyl acetate) in cone or partial cone conformations with use of 1-aminomethylnaphthalene. The conformation was confirmed by H-1, C-13, and D-2 NMR and X-ray single-crystal analysis. Analyses of the complexes revealed that recognition is strongly affected by Cd2+, Pb2+, and F- ions.

  DOI：

  10.1021/jo800461r
• 作为产物：
  描述：

  溴乙酸乙酯 、 p-chloro-N-benzylhexahomotriazacalix[3]arene 在 sodium hydride 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 72.0h， 以52%的产率得到Ethyl 2-[[3,11,19-tribenzyl-7,15,23-trichloro-26,27-bis(2-ethoxy-2-oxoethoxy)-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxy]acetate
  参考文献：
  名称：

  Conformation-Selective Synthesis and Binding Properties of N-Benzylhexahomotriaza-p-chlorocalix[3]trinaphthylamide

  摘要：

  N-Benzylhexahomotriaza-p-chlorocalix[3]trinaphthylamide in partial cone conformation was selectively synthesized by appropriately controlling the steric effect during the amidation reactions of N-benzylhexahomotriaza-p-chlorocalix[3]tri-(ethyl acetate) in cone or partial cone conformations with use of 1-aminomethylnaphthalene. The conformation was confirmed by H-1, C-13, and D-2 NMR and X-ray single-crystal analysis. Analyses of the complexes revealed that recognition is strongly affected by Cd2+, Pb2+, and F- ions.

  DOI：

  10.1021/jo800461r