[Gd(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetra(methylphosphonate))]5^- | 788157-00-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物
• 英文名称: [Gd(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetra(methylphosphonate))]5^-
• 英文别名: 1,4,7,10-tetraazacyclododecanetetrakis(methylenephosphonate) gadolinum(III)；[Gd(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrakis(methylenephosphonate))](5-)
• CAS: 788157-00-6
• 化学式: C₁₂H₂₄N₄O₁₂P₄*Gd
• 分子量: 697.487
• InChiKey: RQXADPVULCECIQ-UHFFFAOYSA-F

计算性质

• 辛醇/水分配系数(LogP)：
  -7.31
• 重原子数：
  33.0
• 可旋转键数：
  8.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  265.72
• 氢给体数：
  0.0
• 氢受体数：
  16.0

反应信息

• 作为产物：
  描述：

  1,4,7,10-四氮杂环十二烷-1,4,7,10-四(甲基膦酸) 、 氯化钆 生成 [Gd(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetra(methylphosphonate))]5^-
  参考文献：
  名称：

  Swinkels, Dorine W.; Duynhoven, John P. M. van; Hilbers, Cornelis W., Recueil des Travaux Chimiques des Pays-Bas, 1991, vol. 110, # 4, p. 124 - 128

  摘要：

  DOI：

文献信息

• Lanthanide(III) Complexes of Phosphorus Acid Analogues of H ₄ DOTA as Model Compounds for the Evaluation of the Second‐Sphere Hydration
  作者：Zuzana Kotková、Giovannia A. Pereira、Kristina Djanashvili、Jan Kotek、Jakub Rudovský、Petr Hermann、Luce Vander Elst、Robert N. Muller、Carlos F. G. C. Geraldes、Ivan Lukeš、Joop A. Peters

  DOI：10.1002/ejic.200800859

  日期：2009.1

  were observed for all other complexes. Ln III -induced 17 O NMR shift data reveal that the spatial location of the second-sphere water molecules for the two groups of complexes differs. The parameters governing the effect of the second hydration sphere on the relaxivity of the Gd III complexes of all ligands were evaluated by EPR, variable-temperature 17 O NMR spectroscopy and 1 H NMRD re-laxometry.

  五个类似 DOTA 的配体在其 Gd III 复合物的第一配位球中缺乏水分子，即次膦酸盐 H 4 DOTP H 、H 4 DOTP hm 和 H 4 DOTP Et 以及膦酸酯单酯 H 4 DOTP OEt 和 H 4 DOTP合成 OBu 的目的是探索第二水合球对 Gd III 配合物弛豫率的影响。H 4 DOTP H 、H 4 DOTP hm 和H 4 DOTP OEt 配体及其Ln III 配合物通过电位和时间分辨发光表征；Gd III 配合物在热力学上远不如 H 4 DOTA 稳定，并且在内球中没有水配位。游离配体H 4 DOTP OEt和H 4 DOTP H和H 4 DOTP OEt的Gd III复合物的晶体结构通过X射线衍射确定。配合物具有预期的八齿配位模式，具有 N 4 O 4 排列；没有水分子与 Gd III 离子结合。从 1 H 和 31 P NMR 光谱中获得了水溶液中所有五种配体的
• High Relaxivity with No Coordinated Waters: A Seemingly Paradoxical Behavior of [Gd(DOTP)]^5– Embedded in Nanogels
  作者：Fabio Carniato、Marco Ricci、Lorenzo Tei、Francesca Garello、Enzo Terreno、Enrico Ravera、Giacomo Parigi、Claudio Luchinat、Mauro Botta

  DOI：10.1021/acs.inorgchem.2c00225

  日期：2022.4.4

  times greater than that found for the free complex. A careful analysis of the relaxation data emphasizes the fundamental role of second sphere water molecules with strong and long-lived hydrogen bonding interactions with the complex. Finally, PEGylated derivatives of nanoparticles were used for the first in vivo magnetic resonance imaging study of this type of NG, revealing a fast renal excretion of paramagnetic

  通过壳聚糖和透明质酸之间的静电相互作用获得并包含顺磁性Gd螯合物的纳米凝胶（NG）因其在磁共振生物成像中的潜在应用而受到越来越多的关注。在此，缺乏金属结合水分子 ( q = 0)的大环配合物 [Gd(DOTP)] 5-被限制或用作此类 NG 中的交联剂。与q = 0 的 Gd 配合物的典型行为不同，78.0 mM –1 s –1的显着弛豫值在 20 MHz 和 298 K 下测量，几乎是游离复合物的 20 倍。对弛豫数据的仔细分析强调了第二个球体水分子与复合物具有强而持久的氢键相互作用的基本作用。最后，纳米粒子的聚乙二醇化衍生物被用于此类 NG 的首次体内磁共振成像研究，揭示了顺磁性复合物从 NG 释放后快速肾排泄。
• Gd(III) complexes for electron–electron dipolar spectroscopy: Effects of deuteration, pH and zero field splitting
  作者：Luca Garbuio、Kaspar Zimmermann、Daniel Häussinger、Maxim Yulikov

  DOI：10.1016/j.jmr.2015.08.009

  日期：2015.10

  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.