2-[bis[2-[carboxylatomethyl-[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate | 795280-84-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 2-[bis[2-[carboxylatomethyl-[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate
• CAS: 795280-84-1
• 化学式: C₃₀H₄₀GdN₅O₁₃
• 分子量: 835.923
• InChiKey: BTUOKQDWDUVDAB-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为反应物：
  描述：

  diaqua(nitrilotriacetate)iron(III) 、 2-[bis[2-[carboxylatomethyl-[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate 在 sodium hydroxide 作用下， 以 水 为溶剂， 生成
  参考文献：
  名称：

  Heterobimetallic gadolinium(III)–iron(III) complex of DTPA-bis(3-hydroxytyramide)

  摘要：

  A derivative of diethylenetriamine-N,N,N',N",N"-pentaacetic acid (DTPA), carrying two catechol functional groups has been synthesised by the reaction between DTPA-bis(anhydride) and 3-hydroxytyramine (dopamine). The ligand DTPA-bis(3-hydroxytyramide), [DTPA(HTA)(2)], is able to form stable heterobimetallic complexes with gadolinium(III) and iron(III) ions. The gadolinium(III) occupies the internal coordination cage of DTPA formed by three nitrogens, two carboxylate and two amide oxygens, while the [Fe(NTA)(H2O)(2)] (nitrilotri acetic acid, NTA) binds to catechol units by the substitution of two water ligands. The formation of polymeric species was avoided by using the tripodal NTA ligand. The heterobimetallic complex was characterised by means of visible absorption spectroscopy, electron spray ionisation-mass spectrometry (ESI-MS), and nuclear magnetic resonance (NMR) spectroscopy. (C) 2003 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jallcom.2003.11.102
• 作为产物：
  描述：

  N,N'-bis(3-hydroxytyramide)diethylenetriamine N,N',N''-triacetic Acid 、 gadolinium(III) chloride hexahydrate 以 吡啶 、 水 为溶剂， 以95%的产率得到2-[bis[2-[carboxylatomethyl-[2-[2-(3,4-dihydroxyphenyl)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate
  参考文献：
  名称：

  Heterobimetallic gadolinium(III)–iron(III) complex of DTPA-bis(3-hydroxytyramide)

  摘要：

  A derivative of diethylenetriamine-N,N,N',N",N"-pentaacetic acid (DTPA), carrying two catechol functional groups has been synthesised by the reaction between DTPA-bis(anhydride) and 3-hydroxytyramine (dopamine). The ligand DTPA-bis(3-hydroxytyramide), [DTPA(HTA)(2)], is able to form stable heterobimetallic complexes with gadolinium(III) and iron(III) ions. The gadolinium(III) occupies the internal coordination cage of DTPA formed by three nitrogens, two carboxylate and two amide oxygens, while the [Fe(NTA)(H2O)(2)] (nitrilotri acetic acid, NTA) binds to catechol units by the substitution of two water ligands. The formation of polymeric species was avoided by using the tripodal NTA ligand. The heterobimetallic complex was characterised by means of visible absorption spectroscopy, electron spray ionisation-mass spectrometry (ESI-MS), and nuclear magnetic resonance (NMR) spectroscopy. (C) 2003 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jallcom.2003.11.102

文献信息

• Bis(phenylethylamide) Derivatives of Gd‐DTPA as Potential Receptor‐Specific MRI Contrast Agents
  作者：Sophie Laurent、Tatjana N. Parac‐Vogt、Kristof Kimpe、Coralie Thirifays、Koen Binnemans、Robert N. Muller、Luce Vander Elst

  DOI：10.1002/ejic.200601170

  日期：2007.5

  DTPA-bis(amide) derivatives bearing phenyl, phenol or catechol groups that mimic side chains of naturally occurring amino acids, such as phenylalanine, tyrosine or dopamine, were synthesized and characterized by elemental analysis, electrospray mass spectrometry, NMR spectroscopy and IR spectroscopy. The gadolinium(III) complexes of the ligands DTPA-bis(tyramide) [DTPA-(TA)2], DTPA-bis(3-hydroxytyramide)

  DTPA-双（酰胺）衍生物带有苯基、苯酚或邻苯二酚基团，可模拟天然氨基酸（如苯丙氨酸、酪氨酸或多巴胺）的侧链，并通过元素分析、电喷雾质谱、核磁共振光谱和红外光谱进行表征。配体DTPA-双(酪酰胺)[DTPA-(TA)2]、DTPA-双(3-羟基酪酰胺)[DTPA-(HTA)2]和DTPA-双(苯丙氨酸乙酯)的钆(III)配合物[ DTPA-(PAE)2]，然后通过 17O NMR 光谱和核磁弛豫色散 (NMRD) 测量进行体外研究。停留时间