2,9,15,22,28,35-Hexaoxa-12,25,38,40,41,42-hexazaheptacyclo[34.3.1.110,14.123,27.03,8.016,21.029,34]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,23(41),24,26,29,31,33,36(40),37-octadecaene | 1105065-96-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 2,9,15,22,28,35-Hexaoxa-12,25,38,40,41,42-hexazaheptacyclo[34.3.1.110,14.123,27.03,8.016,21.029,34]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,23(41),24,26,29,31,33,36(40),37-octadecaene
• 英文别名: 2,9,15,22,28,35-hexaoxa-12,25,38,40,41,42-hexazaheptacyclo[34.3.1.110,14.123,27.03,8.016,21.029,34]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,23(41),24,26,29,31,33,36(40),37-octadecaene
• CAS: 1105065-96-0
• 化学式: C₃₀H₁₈N₆O₆
• 分子量: 558.51
• InChiKey: WOCQVFYIWVVTNO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  42
• 可旋转键数：
  0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  133
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  2,9,15,22,28,35-Hexaoxa-12,25,38,40,41,42-hexazaheptacyclo[34.3.1.110,14.123,27.03,8.016,21.029,34]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,23(41),24,26,29,31,33,36(40),37-octadecaene 在 caesium carbonate 作用下， 以 二甲基亚砜 为溶剂， 反应 24.0h， 生成 2,9,15,22-Tetraoxa-12,25,27,28-tetrazapentacyclo[21.3.1.110,14.03,8.016,21]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaene
  参考文献：
  名称：

  Synthesis, structure, and conformation of ortho-linked oxacalix[n]arene[n]hetarenes

  摘要：

  ortho-Linked oxacalix[n]arene[n]hetarenes (n=2, 3) were prepared by one-step cyclooligomerization of catechol and meta-dichlorinated nitrogen containing heterocycles or via a two-step reaction process. Solid state structure of the ortho-linked oxacalix[n]arene[n]hetarenes (n=2, 3) has been determined by X-ray crystallography. 1,3-Alternate and 1,3,5-alternate conformations were found for ortho-linked oxacalix[2]arene[2]pyrazine (1) and oxacalix[3]arene[3]pyrazine (2), respectively. However, a core conformation with C-3 symmetry was found for ortho-linked oxacalix[3]arene[3]pyrimidine (4), which is completely different from that of its isomer, compound 2. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2008.10.083
• 作为产物：
  描述：

  2,6-二氯吡嗪 、 邻苯二酚 在 caesium carbonate 作用下， 以 二甲基亚砜 为溶剂， 反应 24.0h， 以47%的产率得到2,9,15,22-Tetraoxa-12,25,27,28-tetrazapentacyclo[21.3.1.110,14.03,8.016,21]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaene
  参考文献：
  名称：

  Synthesis, structure, and conformation of ortho-linked oxacalix[n]arene[n]hetarenes

  摘要：

  ortho-Linked oxacalix[n]arene[n]hetarenes (n=2, 3) were prepared by one-step cyclooligomerization of catechol and meta-dichlorinated nitrogen containing heterocycles or via a two-step reaction process. Solid state structure of the ortho-linked oxacalix[n]arene[n]hetarenes (n=2, 3) has been determined by X-ray crystallography. 1,3-Alternate and 1,3,5-alternate conformations were found for ortho-linked oxacalix[2]arene[2]pyrazine (1) and oxacalix[3]arene[3]pyrazine (2), respectively. However, a core conformation with C-3 symmetry was found for ortho-linked oxacalix[3]arene[3]pyrimidine (4), which is completely different from that of its isomer, compound 2. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2008.10.083

文献信息

• Synthesis, structure, and conformation of ortho-linked oxacalix[n]arene[n]hetarenes
  作者：Mingliang Ma、Hongxiu Wang、Xiaoyan Li、Longqing Liu、Haishan Jin、Ke Wen

  DOI：10.1016/j.tet.2008.10.083

  日期：2009.1

  ortho-Linked oxacalix[n]arene[n]hetarenes (n=2, 3) were prepared by one-step cyclooligomerization of catechol and meta-dichlorinated nitrogen containing heterocycles or via a two-step reaction process. Solid state structure of the ortho-linked oxacalix[n]arene[n]hetarenes (n=2, 3) has been determined by X-ray crystallography. 1,3-Alternate and 1,3,5-alternate conformations were found for ortho-linked oxacalix[2]arene[2]pyrazine (1) and oxacalix[3]arene[3]pyrazine (2), respectively. However, a core conformation with C-3 symmetry was found for ortho-linked oxacalix[3]arene[3]pyrimidine (4), which is completely different from that of its isomer, compound 2. (C) 2008 Elsevier Ltd. All rights reserved.