triethylenetetraamine-N,N,N',N'',N''',N'''-hexaacetic acid | 2783-89-3

• 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: triethylenetetraamine-N,N,N',N'',N''',N'''-hexaacetic acid
• 英文别名: triamino-triethylamine-N,N,N',N',N'',N''-hexaacetic acid；triethylenetetraminehexaacetic acid；DTPA；(2,2',2''-nitrilo-tris-ethylimino)-hexa-acetic acid；H6Trha；H6Ttha；2-[2-[Bis[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
• CAS: 2783-89-3
• 化学式: C₁₈H₃₀N₄O₁₂
• 分子量: 494.456
• InChiKey: QZAKRQMUDHJUFN-UHFFFAOYSA-N

物化性质

• 沸点：
  818.3±65.0 °C(Predicted)
• 密度：
  1.533±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -11.2
• 重原子数：
  34
• 可旋转键数：
  21
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  237
• 氢给体数：
  6
• 氢受体数：
  16

反应信息

• 作为反应物：
  描述：

  triethylenetetraamine-N,N,N',N'',N''',N'''-hexaacetic acid 、 lead acetate 以 not given 为溶剂， 生成 Pb3C18H24N4O12
  参考文献：
  名称：

  Hoyer, E.; Tuche, P.; Richter, K., Journal fur praktische Chemie (Leipzig 1954), 1969, vol. 311, p. 178 - 182

  摘要：

  DOI：
• 作为产物：
  描述：

  聚合甲醛 、 三(2-氨基乙基)胺 、 氰化钠 在 sodium hydroxide 作用下， 生成 triethylenetetraamine-N,N,N',N'',N''',N'''-hexaacetic acid
  参考文献：
  名称：

  US2683740

  摘要：

  公开号：
• 作为试剂：
  描述：

  在 triethylenetetraamine-N,N,N',N'',N''',N'''-hexaacetic acid 作用下， 以49 mg的产率得到
  参考文献：
  名称：

  方便合成68Ga标记的d（III）配合物：用于PET / MRI功能成像的双峰响应探针

  摘要：

  杀手级应用？最近，将完全集成的全身正电子发射断层扫描（PET）和磁共振成像（MRI）扫描仪推向市场，从而可以同时记录互补的3D数据集。通过使用双峰PET / MRI探针（见图），具有医学相关性的各种参数的体内3D映射将变得可行。

  DOI：

  10.1002/chem.201302751

文献信息

• Strukturen zweier isomerer Gadolinium(III)-Polyaminopolycarboxylate -Argumente für signifikante Unterschiede ihrer ¹H-NMR-Relaxation/Structures of Two Isomeric Gadolinium(III) Polyamino Polycarboxylates -Relation to their Significant Differences in ¹H NMR Relaxation
  作者：Robert Ruloff、Thomas Gelbrich、Joachim Sieler、Eberhard Hoyer、Lothar Beyer

  DOI：10.1515/znb-1997-0707

  日期：1997.7.1

  solution. In case of [C(NH2)3]3[Gd(ttaha)] · 3 H2O (2) the coordination number of 9 is realized via 7 donor atoms of the ligand and 2 oxygen atoms of a pending acetate group of the adjacent complex. Luminescence studies in aqueous solution confirm replacement of this acetate group by 2 water molecules. The relaxivity of [Gd(Httaha)]2- is 7.3 ± 0.1 mM -1 s -1 as determined at pH = 7.2, 20 MHz and 40°C.

  摘要 我们介绍了具有两个异构配体的钆 (III) 配合物的制备和 X 射线晶体结构；三亚乙基四胺六乙酸，H6ttha，和三（2-氨基乙基）胺六乙酸，H6ttaha。在 [C(NH2)3]2[Gd(Httha)]·5 H2O (1) 的情况下，内部配位球由配体的 9 个供体原子组成，反映了加速水相的 1H NMR 弛豫效率低解决方案。在 [C(NH2)3]3[Gd(ttaha)] · 3 (2) 的情况下，9 的配位数是通过配体的 7 个供体原子和相邻配合物的未决乙酸酯基团的 2 个氧原子实现的. 水溶液中的发光研究证实该乙酸酯基团被 2 个水分子取代。[Gd(Httaha)]2- 在 pH = 7.2、20 MHz 和 40°C 下测定的弛豫率为 7.3 ± 0.1 mM -1 s -1。
• Syntheses and structures of nine-coordinate NH4[HoIII(Edta)(H2O)3] · 1.5H2O, (NH4)4[Ho 2 III (Dtpa)2] · 9H2O, and (NH4)3[HoIII(Ttha)] · 5H2O complexes
  作者：X. F. Wang、X. Zh. Liu、J. Wang、Zh. H. Zhang、W. Sun、Y. M. Kong、X. D. Zhang

  DOI：10.1134/s1070328408020097

  日期：2008.2

  The three title complexes, NH4[HoIII(Edta)(H2O)3] · 1.5H2O (I) (H4Edta = ethylenedianine-N,N,N′,N′-tetraacetic acid), (NH4)4[Ho 2 III (Dtpa)2] · 9H2O (II) (H5Dtpa = diethylenetriamine-N,N,N′,N″,N″-entaacetic acid), and (NH4)3[HoIII(Ttha)] · 5H2O (III) (H6 Ttha = triethylenetetramine-N,N,N′,N″,N‴,N‴-hexaacetic acid), have been prepared and characterized by FT-IR, elemental analyses, and single-crystal X-ray diffraction technique. Complex I has a nine-coordinate mononuclear structure with distorted monocapped square antiprismatic conformation and its crystal structure belongs to orthorhombic system and Fdd2 space group. The crystal data are as follows: a = 19.343(9), b = 35.125(17), c = 12.364(6) Å, V = 8400(7) Å3, Z = 16, M = 552.26, ρcalcd = 1.747 g cm−3 μ = 3.828 mm−1, and F(000) = 4368. Complex II has a binuclear nine-coordinate pseudomonocapped square antiprismatic conformation and its crystal structure belongs to triclinic system and space P1 group. The crystal data are as follows: a = 9.7637(16), b = 9.9722(16), c = 12.945(2) Å, α= 85.853(2)°, β = 77. 140(2)°, γ = 77.140(2)°, V = 1198.4(3) Å3, Z = 1, M = 1340.80, ρcalcd = 1.858 g cm−3, μ = 3.380 mm−1, and F(000) = 674. As for complex III, it also has nine-coordinate mononuclear structure with distorted tricapped trigonal prism and its crystal structure belongs to monoclinic system andP21/c space group. The crystal data are as follows: a = 10.349(3), b = 12.760(4), c = 23.142(7) Å, β = 91.020(6)°, V = 3055.6(16) Å3, Z = 2, M = 797.55, ρcalcd = 1.734 g cm−3, μ = 2.674 mm−1, and F(000) = 1624. The results showed that although the ligands are different from one another in the shape and the numbers of coordination atoms, they all have nine-coordinate structures. However, one of them has binuclear structure and the other two have mononuclear structures because of the difference of the ligands.

  三个标题复合物，NH4[HoIII(Edta)(H2O)3] - 1.5 (I)（H4Edta = 乙二胺-N,N,N′,N′-四乙酸），(NH4)4[Ho 2 III (Dtpa)2] - 9 (II)（H5Dtpa = 二乙烯三胺-N,N,N′,N″,N″-五乙酸）、和 (NH4)3[HoIII(Ttha)] - 5 (III) （H6 Ttha = 三乙烯四胺-N,N,N′,N″,N‴,N‴-六乙酸），并通过傅立叶变换红外光谱、元素分析和单晶 X 射线衍射技术进行了表征。络合物 I 具有九配位单核结构，具有扭曲的单帽方形反斜方构象，其晶体结构属于正方晶系和 Fdd2 空间群。晶体数据如下：a = 19.343(9), b = 35.125(17), c = 12.364(6) Å, V = 8400(7) Å3, Z = 16, M = 552.26, ρcalcd = 1.747 g cm-3 μ = 3.828 mm-1, F(000) = 4368。络合物 II 具有双核九配位假单封顶方形反三棱构象，其晶体结构属于三linic 系统和 P1 空间群。晶体数据如下：a = 9.7637(16), b = 9.9722(16), c = 12.945(2) Å, α= 85.853(2)°, β= 77.140(2)°, γ = 77.140(2)°, V = 1198.4(3) Å3, Z = 1, M = 1340.80, ρcalcd = 1.858 g cm-3, μ = 3.380 mm-1, F(000) = 674.至于络合物 III，它也是九配位单核结构，具有扭曲的三棱锥，其晶体结构属于单斜体系和 P21/c 空间群。晶体数据如下：a = 10.349(3), b = 12.760(4), c = 23.142(7) Å, β = 91.020(6)°, V = 3055.6(16) Å3, Z = 2, M = 797.55, ρcalcd = 1.734 g cm-3, μ = 2.674 mm-1, F(000) = 1624。结果表明，虽然配体的形状和配位原子数不同，但它们都具有九配位结构。然而，由于配体的不同，其中一个具有双核结构，而另外两个具有单核结构。
• Syntheses and Structural Researches of Nine-Coordinated (NH₄)[Eu^III(Edta)(H₂O)₃] · H₂O and (NH₄)₃[Eu^III(Ttha)] · 5H₂O¹
  作者：J. Wang、X. D. Zhang、W. G. Jia、Y. Zhang、Z. R. Liu

  DOI：10.1023/b:ruco.0000015085.35282.af

  日期：2004.2

  The crystal and molecular structures of the (NH4)[Eu-III(Edta)(H2O)(3)].H2O (1); Edta(4-) is an ethylenediaminetetraacetate anion) and (NH4)(3)[Eu-III(Ttha)].5H(2)O (II); Ttha(6-) is a triethylenetetraminehexaacetate anion) complexes have been determined by single-crystal X-ray structure analysis. The crystal of complex I is orthorhombic with Fdd2 space group. The crystal data are as follows: a = 1.9505(8) nm, b = 3.5445(14) nm, c = 1.2442(5) nm, V = 8.602(6) nm(3), Z = 16, M = 531.29, p = 1.579 g cm(-3), mu = 2.970 mm(-1), and F(OOO) = 3924. The final R and wR values are 0.0378 and 0.1030 for 2799 (I > 2.0sigma(I)) unique reflections, and 0.0495 and 0.1072 for all 6237 reflections, respectively. The nine-coordinated [Eu-III(Edta)(H2O)(3)](-) complex anion has a pseudo-monocapped square antiprismatic structure in which the nine coordinated atoms, two N and four O are from one Edta ligand and three O atoms from water molecules. The crystal of complex H is monoclinic with P2(1)/c space group. The crystal data are as follows: a = 1.0387(3) nm, b = 1.2737(4) nm, c = 2.3031(7) nm, beta = 90.870(5)degrees, V = 3.047(2) nm(3), Z = 4, M = 784.58, C 51.83, H 4.32, N 115.12. rho = 1.710 g cm(-3), mu = 2.143 mm(-1) and F(000) = 1608. The final R and wR are 0.0400 and 0.0720 for 5909 (I > 2.0sigma(I)) unique reflections, and 0.0747 and 0.0799 for all 13 825 reflections, respectively. The nine-coordinated [Eu-III(Ttha)](3-) complex anion has a pseudo-monocapped square antiprismatic! structure in which the Ttha acts as an ninedentate ligand with four N atoms of amino groups and five O atoms of carboxylic groups actually, in addition, there is a non-coordinated free carboxylic group in the structure.
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Pb: MVol.C4, 210, page 1679 - 1681
  作者：

  DOI：——

  日期：——
• US4647447A
  申请人：——

  公开号：US4647447A

  公开（公告）日：1987-03-03