Zn(diethylene-N,N,N',N'',N''-pentaacetate)(1-) | 1004765-76-7

• 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: Zn(diethylene-N,N,N',N'',N''-pentaacetate)(1-)
• CAS: 1004765-76-7
• 化学式: C₁₄H₂₀N₃O₁₀*Zn
• 分子量: 455.717
• InChiKey: UVJDUBUJJFBKLD-UHFFFAOYSA-K

计算性质

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

反应信息

• 作为产物：
  描述：

  La(diethylene-N,N,N',N'',N''-pentaacetate) 、 zinc(II) chloride 以 水 、 重水 为溶剂， 生成 Zn(diethylene-N,N,N',N'',N''-pentaacetate)(1-)
  参考文献：
  名称：

  Multinuclear NMR study of the interactions between the La(III) complex of DTPA-bis(glucamide) and Zn(II) or borate

  摘要：

  The interaction between ZnCl2 and La(DTPA) (DTPA = diethylenetriamine-N,N,N',N ",N "-penta-acetate), La(DTPA-PA(2)) (DTPA-PA(2) = DTPA-bis(propylamide)) or La(DTPA-GlucA(2)) (DTPA-GlucA(2) = DTPA-bis(glucamide)) has been studied using C-13 and La-139 NMR. Extensive transmetallation occurs, which is assisted by interaction between the ionic species formed. It is shown that these interactions involve mainly the DTPA backbone of the ligands. The sugar side-chains of La(DTPA-GlucA(2)) have no significant affinity for the metal ions. With the aid of B-11 NMR it is demonstrated that borate does interact with the polyhydroxy side-chains. The stoichiometries of the various borate ester species derived from DTPA-GlucA(2) and its Ln(III) complexes are investigated by recording the corresponding Job plots. A major species has a borate moiety linking the two glucitol side-chains under the formation of a macrocyclic compound. The stability constants of the occurring borate ester species as determined by B-11 NMR are reported. (C) 1998 Elsevier Science S.A.

  DOI：

  10.1016/s0020-1693(97)05752-6

文献信息

• Structural determination of Zn and Cd–DTPA complexes: MS, infrared, 13C NMR and theoretical investigation
  作者：Vanézia L. Silva、Ruy Carvalho、Matheus P. Freitas、Cláudio F. Tormena、Walclée C. Melo

  DOI：10.1016/j.saa.2007.01.020

  日期：2007.12

  The joint application of MS, infrared and (13)C NMR techniques for the determination of metal-DTPA structures (metal=Zn and Cd; DTPA=diethylenetriaminepentacetic acid) is reported. Mass spectrometry allowed determining the 1:1 stoichiometry of the complexes, while infrared analysis suggested that both nitrogen and carboxyl groups are sites for complexation. The (13)C NMR spectrum for the cadmium-containing

  据报道，MS，红外和（13）C NMR技术共同用于测定金属DTPA结构（金属= Zn和Cd； DTPA =二亚乙基三胺五乙酸）。质谱法可以确定配合物的1：1化学计量，而红外分析表明，氮和羧基都是配合位点。含镉络合物的（13）C NMR光谱证明存在游离和络合的羧基，这是由于179.0 ppm处的单峰（游离羧酸（13）C）和178.3 ppm处的两个宽单峰或宽双峰ppm（复合羧酸（13）C，（2）J（Cd-C（= O））= 45.2 Hz）。可以对锌衍生物给出类似的解释，然后借助DFT计算，提出两种配合物的结构。