2,34-dioxa-8,14,22,28,44,46-hexazahexacyclo[33.5.3.19,13.116,20.123,27.038,42]hexatetraconta-1(41),9(46),10,12,16(45),17,19,23,25,27(44),35(43),36,38(42),39-tetradecaene-7,15,21,29-tetrone | 123402-43-7

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酰胺类
• 英文名称: 2,34-dioxa-8,14,22,28,44,46-hexazahexacyclo[33.5.3.19,13.116,20.123,27.038,42]hexatetraconta-1(41),9(46),10,12,16(45),17,19,23,25,27(44),35(43),36,38(42),39-tetradecaene-7,15,21,29-tetrone
• CAS: 123402-43-7
• 化学式: C₃₈H₃₆N₆O₆
• 分子量: 672.74
• InChiKey: PKHGMVIWLOYZMI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.82
• 重原子数：
  50.0
• 可旋转键数：
  0.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  160.64
• 氢给体数：
  4.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  2,6-二氨基吡啶 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 6.0h， 生成 2,34-dioxa-8,14,22,28,44,46-hexazahexacyclo[33.5.3.19,13.116,20.123,27.038,42]hexatetraconta-1(41),9(46),10,12,16(45),17,19,23,25,27(44),35(43),36,38(42),39-tetradecaene-7,15,21,29-tetrone
  参考文献：
  名称：

  Hydrogen bonding and molecular recognition: synthetic, complexation, and structural studies on barbiturate binding to an artificial receptor

  摘要：

  A series of synthetic receptors with strong selectivity for the barbiturate family of drugs has been prepared. The receptor design is based on two 2,6-diaminopyridine groups linked through an isophthalic acid spacer. X-ray crystallographic, H-1 NMR spectroscopic, and substrate binding studies confirm that six hydrogen bonds are formed between the receptor and its substrate. The strongest binding (K(a) almost-equal-to 10(5) M-1) is seen to those substrates containing the complementary barbituric acid core. Systematic deletion of hydrogen-bonding sites from the receptor and substrate allows an assessment of the contribution of individual binding sites to complexation.

  DOI：

  10.1021/ja00020a027

文献信息

• HAMILTON, ANDREW D.;MUEHLDORF, ALEX;CHANG, SUK-KYU;PANT, NALIN;GOSWAMI, S+, J. INCL. PHENOM. , 7,(1989) N, C. 27-38
  作者：HAMILTON, ANDREW D.、MUEHLDORF, ALEX、CHANG, SUK-KYU、PANT, NALIN、GOSWAMI, S+

  DOI：——

  日期：——