4-[hydroxy-[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(4-carboxy-N-hydroxyanilino)-2-oxoethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetyl]amino]benzoic acid | 1017266-33-9

• 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: 4-[hydroxy-[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(4-carboxy-N-hydroxyanilino)-2-oxoethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetyl]amino]benzoic acid
• CAS: 1017266-33-9
• 化学式: C₇₆H₇₆N₄O₂₀S₄
• 分子量: 1493.72
• InChiKey: ZNGGHYAGDQZJFW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.3
• 重原子数：
  104
• 可旋转键数：
  24
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  450
• 氢给体数：
  8
• 氢受体数：
  24

反应信息

• 作为产物：
  描述：

  4-(羟基氨基)-苯甲酸 、 5,11,17,23-tetra-tert-butyl-25,26,27,28-tetrakis[(chlorocarbonyl)methoxy]-thiacalix[4]arene 在 碳酸氢钠 作用下， 以 氯仿 、 水 为溶剂， 以63%的产率得到4-[hydroxy-[2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(4-carboxy-N-hydroxyanilino)-2-oxoethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetyl]amino]benzoic acid
  参考文献：
  名称：

  Design, synthesis, characterization, and preliminary complexation studies of chromogenic vanadophiles: 1,3-alternate thiacalix[4]arene tetrahydroxamic acids

  摘要：

  New chromogenic supramolecular vanadophiles were designed and synthesized by incorporating hydroxamic acid chains on a 1,3-alternate thiacalix[4]arene scaffold and were found to show high affinity toward vanadate ions. The article describes a comprehensive design process to devise a tailor-made co-ordination cavity for vanadate ions by pre-organization of hydroxamic acid chelating moieties on a 1,3-alternate thiacalix[4]arene scaffold. These receptors simultaneously co-ordinate two vanadate ions giving a highly 'staggered' geometry with almost D(2d) Symmetry. Proposed structures and complexation behavior of the receptors were explained by critical examination of FTIR, UV - visible, mass, and (1)H NMR data. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2007.12.048

文献信息

• Design, synthesis, characterization, and preliminary complexation studies of chromogenic vanadophiles: 1,3-alternate thiacalix[4]arene tetrahydroxamic acids
  作者：Mitesh H. Patel、Vijay B. Patel、Pranav S. Shrivastav

  DOI：10.1016/j.tet.2007.12.048

  日期：2008.2

  New chromogenic supramolecular vanadophiles were designed and synthesized by incorporating hydroxamic acid chains on a 1,3-alternate thiacalix[4]arene scaffold and were found to show high affinity toward vanadate ions. The article describes a comprehensive design process to devise a tailor-made co-ordination cavity for vanadate ions by pre-organization of hydroxamic acid chelating moieties on a 1,3-alternate thiacalix[4]arene scaffold. These receptors simultaneously co-ordinate two vanadate ions giving a highly 'staggered' geometry with almost D(2d) Symmetry. Proposed structures and complexation behavior of the receptors were explained by critical examination of FTIR, UV - visible, mass, and (1)H NMR data. (c) 2007 Elsevier Ltd. All rights reserved.