6,19,32-trimethyl-3,9,16,22,29,35-hexaoxa-6,12,13,19,25,26,32,38,39-nonaazatetracyclo[35.2.1.1(11,14).1(24,27)]dotetraconta-1(39),11(41),13,24(42),26,37(40)-hexaene-2,10,15,23,28,36-hexaone | 1337970-74-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 6,19,32-trimethyl-3,9,16,22,29,35-hexaoxa-6,12,13,19,25,26,32,38,39-nonaazatetracyclo[35.2.1.1(11,14).1(24,27)]dotetraconta-1(39),11(41),13,24(42),26,37(40)-hexaene-2,10,15,23,28,36-hexaone
• 英文别名: 6,19,32-Trimethyl-3,9,16,22,29,35-hexaoxa-6,12,13,19,25,26,32,38,39-nonazatetracyclo[35.2.1.111,14.124,27]dotetraconta-1(39),11,14(42),24,27(41),37(40)-hexaene-2,10,15,23,28,36-hexone；6,19,32-trimethyl-3,9,16,22,29,35-hexaoxa-6,12,13,19,25,26,32,38,39-nonazatetracyclo[35.2.1.111,14.124,27]dotetraconta-1(39),11,14(42),24,27(41),37(40)-hexaene-2,10,15,23,28,36-hexone
• CAS: 1337970-74-7
• 化学式: C₃₀H₃₉N₉O₁₂
• 分子量: 717.693
• InChiKey: SRRALNXBGKUGDS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  51
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  254
• 氢给体数：
  3
• 氢受体数：
  18

反应信息

• 作为产物：
  描述：

  3,5-吡唑二甲酸 在 氯化亚砜 、 二正丁基氧化锡 作用下， 以 甲苯 为溶剂， 反应 30.0h， 生成 6,19,32-trimethyl-3,9,16,22,29,35-hexaoxa-6,12,13,19,25,26,32,38,39-nonaazatetracyclo[35.2.1.1(11,14).1(24,27)]dotetraconta-1(39),11(41),13,24(42),26,37(40)-hexaene-2,10,15,23,28,36-hexaone 、 6,18-dimethyl-25(26),27(28)-H,H-3,9,15,21-tetraoxa-6,18,25,26,27,28-hexaazatricycle<21.2.1.2^11,13>-octacosa-1(26),13(28),11,23-tetraen-2,10,14,22-tetraone
  参考文献：
  名称：

  Hydrogen-Bond-Mediated Self-Assembly of 26-Membered Diaza Tetraester Crowns of 3,5-Disubstituted 1H-Pyrazole. Dimerization Study in the Solid State and in CDCl₃ Solution

  摘要：

  By using an improved synthetic method reported earlier, the cyclic stannoxanes obtained from RN-diethanolamine (R = Me, Bu) and dibutyltin oxide have been reacted with 1H-pyrazole-3,5-dicarbonyl dichloride to afford 26-membered diaza tetraester crowns (1, R = Me; 3, R = Bu) and 39-membered triaza hexaester crowns (2, R = Me; 4, R = Bu). The new structures were identified from their analytical and spectroscopic (H-1 and C-13 NMR, FAB-MS, and/or ESI-MS) data. Both diaza tetraester crowns (1 and 3), containing two 1H-pyrazole units, self-assemble into dimeric species through the formation of four hydrogen bonds involving the two NH pyrazole groups and the two tertiary amine groups of both crowns, as proved by X-ray crystallography and NMR analysis. Preliminary NMR, ESI-MS, MALDI-TOF-MS, and molecular modeling studies suggest that, in CDCl3 solution, 1 interacts with ethyleneurea (ETU), affording 1:1, 2:1, and 2:2 1-ETU complexes.

  DOI：

  10.1021/jo2012835

文献信息

• Hydrogen-Bond-Mediated Self-Assembly of 26-Membered Diaza Tetraester Crowns of 3,5-Disubstituted 1<i>H</i>-Pyrazole. Dimerization Study in the Solid State and in CDCl₃ Solution
  作者：Felipe Reviriego、Pilar Navarro、Vicente J. Arán、Maria Luisa Jimeno、Enrique García-España、Julio Latorre、Maria J. R. Yunta

  DOI：10.1021/jo2012835

  日期：2011.10.21

  By using an improved synthetic method reported earlier, the cyclic stannoxanes obtained from RN-diethanolamine (R = Me, Bu) and dibutyltin oxide have been reacted with 1H-pyrazole-3,5-dicarbonyl dichloride to afford 26-membered diaza tetraester crowns (1, R = Me; 3, R = Bu) and 39-membered triaza hexaester crowns (2, R = Me; 4, R = Bu). The new structures were identified from their analytical and spectroscopic (H-1 and C-13 NMR, FAB-MS, and/or ESI-MS) data. Both diaza tetraester crowns (1 and 3), containing two 1H-pyrazole units, self-assemble into dimeric species through the formation of four hydrogen bonds involving the two NH pyrazole groups and the two tertiary amine groups of both crowns, as proved by X-ray crystallography and NMR analysis. Preliminary NMR, ESI-MS, MALDI-TOF-MS, and molecular modeling studies suggest that, in CDCl3 solution, 1 interacts with ethyleneurea (ETU), affording 1:1, 2:1, and 2:2 1-ETU complexes.