1,1'-((15,35,55,75-tetra-tert-butyl-32,72-dihydroxy-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-12,52-diyl)bis(oxy))bis(4-(1-(4-fluorobenzyl)-5-methyl-1H-1,2,3-triazol-4-yl)-4-hydroxybut-3-en-2-one) | 1529759-93-0

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: 1,1'-((15,35,55,75-tetra-tert-butyl-32,72-dihydroxy-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-12,52-diyl)bis(oxy))bis(4-(1-(4-fluorobenzyl)-5-methyl-1H-1,2,3-triazol-4-yl)-4-hydroxybut-3-en-2-one)
• CAS: 1529759-93-0
• 化学式: C₇₂H₈₀F₂N₆O₈
• 分子量: 1195.46
• InChiKey: APCHDQPLHFOTBQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.23
• 重原子数：
  88.0
• 可旋转键数：
  14.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  194.94
• 氢给体数：
  4.0
• 氢受体数：
  14.0

反应信息

• 作为产物：
  描述：

  1-[1-[(4-Fluorophenyl)methyl]-5-methyltriazol-4-yl]ethanone 、 5,11,17,23-tetra-tert-butyl-25,27-di(ethoxycarbonylmethoxy)-26,28-dihydroxycalix[4]arene 在 sodium hydride 作用下， 以 四氢呋喃 、 mineral oil 为溶剂， 反应 1.67h， 以46%的产率得到1,1'-((15,35,55,75-tetra-tert-butyl-32,72-dihydroxy-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-12,52-diyl)bis(oxy))bis(4-(1-(4-fluorobenzyl)-5-methyl-1H-1,2,3-triazol-4-yl)-4-hydroxybut-3-en-2-one)
  参考文献：
  名称：

  Synthesis and anti-integrase evaluation of novel calix[4]arene derivatives containing the triazolyl 1,3-diketo moiety

  摘要：

  A series of novel calix[4]arene derivatives incorporating two triazolyl 1,3-diketo subunits in alternate positions at the lower rim were synthesized and screened for HIV integrase inhibition activity. The chemical structures of these compounds were confirmed by means of H-1 NMR, C-13 NMR, and ESI-MS. Preliminary bioassays indicated that calix[4]arene derivatives proved to be more active than p-tert-butylcalix[4]arene derivatives. In particular, compound 4g presented the most potent integrase strand transfer inhibitory activity with an IC50 value of 6.1 mu mol/L. (C) 2014 Zai-Gang Luo and Xue-Mei Xu. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  DOI：

  10.1016/j.cclet.2014.03.012