4,10,16-Tris-(toluene-4-sulfonyl)-1,7,13-trioxa-4,10,16-triaza-cyclooctadecane | 201996-38-5

• 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: 4,10,16-Tris-(toluene-4-sulfonyl)-1,7,13-trioxa-4,10,16-triaza-cyclooctadecane
• 英文别名: 4,10,16-Tris[(4-methylphenyl)sulfonyl]-1,7,13-trioxa-4,10,16-triazacyclooctadecane；4,10,16-tris-(4-methylphenyl)sulfonyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane
• CAS: 201996-38-5
• 化学式: C₃₃H₄₅N₃O₉S₃
• mdl: MFCD00188577
• 分子量: 723.933
• InChiKey: ZWZKIZMEFFTNEM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  48
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  165
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  4,10,16-Tris-(toluene-4-sulfonyl)-1,7,13-trioxa-4,10,16-triaza-cyclooctadecane 在 lithium aluminium tetrahydride 、 caesium carbonate 作用下， 以 四氢呋喃 、 乙腈 为溶剂， 生成 4-(Anthracen-9-ylmethyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane
  参考文献：
  名称：

  Fluororeceptor for zwitterionic form amino acids in aqueous methanol solution

  摘要：

  A fluorescent receptor for underivatized amino acids was developed. The receptor based on triaza-18-crown-6 ether combined with two guanidinium groups could bind several biologically important amino acids in aqueous methanol solution and showed fluorescence enhancement response by a PET (photoinduced electron transfer) mechanism. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(02)01618-0
• 作为产物：
  描述：

  N,N-bis<2-(2-hydroxyethoxy)ethyl>-p-toluenesulfonamide 在 caesium carbonate 、 三乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 22.0h， 生成 4,10,16-Tris-(toluene-4-sulfonyl)-1,7,13-trioxa-4,10,16-triaza-cyclooctadecane
  参考文献：
  名称：

  Design and synthesis of macrocyclic ligands for specific interaction with crystalline ettringite and demonstration of a viable mechanism for the setting of cement

  摘要：

  水硬性材料是人类使用最广泛却最不为人所了解的材料之一。水泥浆体的水化和凝结涉及的详细的物理化学过程非常复杂，目前仍缺乏明确的定量解释；事实上，甚至连水泥粉体的成分也无法确切知晓。更不用说，对于已知的大量抑制水泥凝结过程的缓凝剂的作用机理也缺乏了解。在本文中，我们详细介绍了新型大环有机膦酸酯缓凝剂1a和2a的合成过程，这些缓凝剂是通过合理方法开发的。然而，尝试将这些化合物合成磷酸酯衍生物均未成功，相反，直接修饰母体六氮杂（3）和三氧三氮杂-18-冠-6（5）衍生物获得了成功，分别得到了膦酸1b和2b。随后对这些化合物的测试表明，它们能够抑制结晶钙矾石的生长并延缓水泥的凝结。这些结果支持了如下假设：结晶钙矾石的形成是水泥凝结速率的决定步骤。

  DOI：

  10.1039/a902760b

文献信息

• Macrocyclic Ligands with an Unprecedented Size-Selectivity Pattern for the Lanthanide Ions
  作者：Aohan Hu、Samantha N. MacMillan、Justin J. Wilson

  DOI：10.1021/jacs.0c05217

  日期：2020.8.5

  coordination chemistry of lanthanides. Herein, we report two 18-membered macrocyclic ligands called macrodipa and macrotripa that show for the first time a dual selectivity toward both the light, large Ln3+ ions and the heavy, small Ln3+ ions, as determined by potentiometric titrations. The lanthanide complexes of these ligands were investigated by NMR spectroscopy and X-ray crystallography, which revealed

  镧系元素 (Ln3+) 是用于许多重要应用的关键材料，通常以配位化合物的形式存在。调整这些化合物的热力学稳定性是一个普遍关注的问题，由于镧系元素的类似配位化学，这不容易实现。在此，我们报告了两种称为 macrodipa 和 macrotripa 的 18 元大环配体，它们首次显示出对轻的大 Ln3+ 离子和重的小 Ln3+ 离子的双重选择性，这由电位滴定法确定。这些配体的镧系元素配合物通过 NMR 光谱和 X 射线晶体学进行了研究，结果表明在 10 配位构象 A 和 8 配位构象 B 之间发生了显着的构象切换，可容纳不同大小的 Ln3+ 离子。这种选择性模式的起源得到了密度泛函理论 (DFT) 计算的进一步支持，该计算显示了有助于这种构象转换的配体应变能和金属-配体结合能的互补效应。这项工作展示了如何应用新的配体设计策略来调整 Ln3+ 离子的选择性模式。
• [EN] MACROCYCLES AND COMPLEXES WITH RADIONUCLIDES USEFUL IN TARGETED RADIOTHERAPY OF CANCER<br/>[FR] MACROCYCLES ET COMPLEXES AVEC DES RADIONUCLÉIDES UTILES DANS LA RADIOTHÉRAPIE CIBLÉE DU CANCER
  申请人：[en]CORNELL UNIVERSITY

  公开号：WO2022251541A1

  公开（公告）日：2022-12-01

  The present disclosure relates to compounds (including compounds chelating radionuclides) as well as compositions including such compounds useful in targeted radiotherapy. For example, a compound of any one of Formula I, Formula II, Formula III, and Formlua IV is provided or a pharmaceutically acceptable salt and/or solvate thereof. Equivalents of such compounds are also disclosed.
• Design and synthesis of macrocyclic ligands for specific interaction with crystalline ettringite and demonstration of a viable mechanism for the setting of cement
  作者：Jonathan L. W. Griffin、Peter V. Coveney、Andrew Whiting、Roger Davey

  DOI：10.1039/a902760b

  日期：——

  Cementitious materials are among those most widely used by mankind while being among the least well understood. The detailed physicochemical processes involved in the hydration and setting of cement slurries are very complex, and a clearly defined quantitative account is still lacking; indeed, even the composition of the cement powder itself is not known exactly. Still less has there been any understanding of the mechanism by which numerous known retarders of the cement setting process act. In this article, we detail the synthesis of novel macrocyclic organophosphonate retarders 1a and 2a which were developed by rational methods. Attempts to synthesise these compounds as phosphonate ester derivatives were universally unsuccessful, however direct modification of the parent hexaaza- (3) and trioxatriaza-18-crown-6 (5) derivatives was successful, to provide the phosphonic acids 1b and 2b respectively. Subsequent testing of these compounds showed their ability to inhibit the growth of crystalline ettringite and delay the setting of cement. These results support the hypothesis that the formation of crystalline ettringite is the rate determining step in the setting of cement.

  水硬性材料是人类使用最广泛却最不为人所了解的材料之一。水泥浆体的水化和凝结涉及的详细的物理化学过程非常复杂，目前仍缺乏明确的定量解释；事实上，甚至连水泥粉体的成分也无法确切知晓。更不用说，对于已知的大量抑制水泥凝结过程的缓凝剂的作用机理也缺乏了解。在本文中，我们详细介绍了新型大环有机膦酸酯缓凝剂1a和2a的合成过程，这些缓凝剂是通过合理方法开发的。然而，尝试将这些化合物合成磷酸酯衍生物均未成功，相反，直接修饰母体六氮杂（3）和三氧三氮杂-18-冠-6（5）衍生物获得了成功，分别得到了膦酸1b和2b。随后对这些化合物的测试表明，它们能够抑制结晶钙矾石的生长并延缓水泥的凝结。这些结果支持了如下假设：结晶钙矾石的形成是水泥凝结速率的决定步骤。
• Fluororeceptor for zwitterionic form amino acids in aqueous methanol solution
  作者：Shin-ichi Sasaki、Akio Hashizume、Daniel Citterio、Eiji Fujii、Koji Suzuki

  DOI：10.1016/s0040-4039(02)01618-0

  日期：2002.9

  A fluorescent receptor for underivatized amino acids was developed. The receptor based on triaza-18-crown-6 ether combined with two guanidinium groups could bind several biologically important amino acids in aqueous methanol solution and showed fluorescence enhancement response by a PET (photoinduced electron transfer) mechanism. (C) 2002 Elsevier Science Ltd. All rights reserved.