[Gd(1,4,7,10-tetrakis(carbamoylmethyl)-1,4,7,10-tetraazacyclododecane)]3+ | 230624-69-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: [Gd(1,4,7,10-tetrakis(carbamoylmethyl)-1,4,7,10-tetraazacyclododecane)]3+
• 英文别名: [Gd(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetamide)](3+)
• CAS: 230624-69-8
• 化学式: C₁₆H₃₂N₈O₄*Gd
• 分子量: 557.731
• InChiKey: DQJKBLXLGQOOAS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -4.85
• 重原子数：
  29.0
• 可旋转键数：
  8.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  185.32
• 氢给体数：
  4.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  1,4,7,10-四(氨基羰甲基)-1,4,7,10-四氮杂环十二烷 、 gadolinium(III) oxochloride 以 aq. buffer 为溶剂， 反应 24.0h， 生成 [Gd(1,4,7,10-tetrakis(carbamoylmethyl)-1,4,7,10-tetraazacyclododecane)]3+
  参考文献：
  名称：

  Gd(III) complexes for electron–electron dipolar spectroscopy: Effects of deuteration, pH and zero field splitting

  摘要：

  Spectral parameters of Gd(III) complexes are intimately linked to the performance of the Gd(III)nitroxide or Gd(III)-Gd(III) double electron-electron resonance (DEER or PELDOR) techniques, as well as to that of relaxation induced dipolar modulation enhancement (RIDME) spectroscopy with Gd(III) ions. These techniques are of interest for applications in structural biology, since they can selectively detect site-to-site distances in biomolecules or biomolecular complexes in the nanometer range. Here we report relaxation properties, echo detected EPR spectra, as well as the magnitude of the echo reduction effect in Gd(III)-nitroxide DEER for a series of Gadolinium(III) complexes with chelating agents derived from tetraazacyclododecane. We observed that solvent deuteration does not only lengthen the relaxation times of Gd(III) centers but also weakens the DEER echo reduction effect. Both of these phenomena lead to an improved signal-to-noise ratios or, alternatively, longer accessible distance range in pulse EPR measurements. The presented data enrich the knowledge on paramagnetic Gd(III) chelate complexes in frozen solutions, and can help optimize the experimental conditions for most types of the pulse measurements of the electron-electron dipolar interactions. (C) 2015 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jmr.2015.08.009

文献信息

• Kinetics of the Formation of [Ln(DOTAM)] ³⁺ Complexes
  作者：Zsolt Baranyai、István Bányai、Ernő Brücher、Róbert Király、Enzo Terreno

  DOI：10.1002/ejic.200700178

  日期：2007.8

  characteristic of the complexation of DOTA and its derivatives, was not detected. General base catalysis is not valid in the formation reactions of [Ln(DOTAM)]3+, which also indicates the absence of protonated intermediates. The rates of the proton-exchange reactions for the ligand species H2DOTAM2+ and HDOTAM+ have been studied by 1H NMR spectroscopy. Proton exchange was found to be a general base-catalysed

  中性配体 DOTAM 的镧系元素 (III) 配合物的形成动力学与 DOTA 及其衍生物的动力学有很大不同，后者含有带负电荷的侧基。复合物 [Ln(DOTAM)]3+ 的形成发生在 Ln3+ 离子和完全去质子化的配体在 pH 值范围 4.7-5.8 内直接相遇时。未检测到质子化中间体的形成，这是 DOTA 及其衍生物络合的特征。一般碱催化在 [Ln(DOTAM)]3+ 的形成反应中无效，这也表明不存在质子化中间体。配体种类 H2DOTAM2+ 和 HDOTAM+ 的质子交换反应速率已通过 1H NMR 光谱进行了研究。发现质子交换是一个一般的碱催化过程，因此它不能在这些复合物的形成中发挥重要作用。表征复合物 [Ln(DOTAM)]3+ 形成的二阶速率常数 kL 比开链多齿配体的 Ln3+ 复合物报道的类似速率常数低三到四个数量级. 这些低 kL 值可以通过假设导致 [Ln(DOTAM)]3+