triethylenetetraminehexaacetate(6-)

• 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: triethylenetetraminehexaacetate(6-)
• 英文别名: 2-[2-[Bis(carboxylatomethyl)amino]ethyl-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl]amino]acetate
• 化学式: C₁₈H₂₄N₄O₁₂
• 分子量: 488.408
• InChiKey: RAEOEMDZDMCHJA-UHFFFAOYSA-H

计算性质

• 辛醇/水分配系数(LogP)：
  -7.3
• 重原子数：
  34
• 可旋转键数：
  15
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  254
• 氢给体数：
  0
• 氢受体数：
  16

反应信息

• 作为反应物：
  描述：

  氯化钒 、 triethylenetetraminehexaacetate(6-) 以 not given 为溶剂， 生成
  参考文献：
  名称：

  Myser, Terry K.; Shepherd, Rex E., Inorganic Chemistry, 1987, vol. 26, # 10, p. 1544 - 1555

  摘要：

  DOI：

文献信息

• Cuboidal W₃S₄ Cluster Complexes as New Generation X-ray Contrast Agents
  作者：Shi-Bao Yu、Michael Droege、Brent Segal、Sook-Hui Kim、Tony Sanderson、Alan D. Watson

  DOI：10.1021/ic990976g

  日期：2000.3.1

  The aqua ion [W3S4(H2O)(9)](4+) (1) provides ready access to the cuboidal trinuclear [W3S4](4+) cluster as a template for the development of a new class of X-ray contrast media. The unique 1:1 cluster-ligand complex [W3S4(TTHA)](2-) (2) was isolated from the reaction of 1 with TTHA in refluxing DMF. Satisfactory levels of X-ray attenuation resulted from the three tungsten atoms, while the desired biological profile was imparted through the complexation with TTHA.
• Kinetics of ligand substitution reactions. 1. A reinvestigation of the reaction of nickel(II) triethylenetetraminehexaacetate with cyanide ion
  作者：K. Kumar、P. C. Nigam

  DOI：10.1021/j100439a004

  日期：1980.1
• Second-Sphere and Outer-Sphere Proton Relaxation of Paramagnetic Complexes:  From EPR to NMRD
  作者：J. W. Chen、R. L. Belford、R. B. Clarkson

  DOI：10.1021/jp9704067

  日期：1998.3.1

  Magnetic resonance imaging often utilizes paramagnetic contrast agents (PCAs) to increase contrast between adjacent tissues. PCAs enhance the contrast by increasing the spin-lattice proton relaxation rate through processes known as inner-sphere, second-sphere, and outer-sphere mechanisms. Past studies on PCAs often described relaxation rates that are not caused by inner-sphere processes as outer-sphere, since comparatively little is known about second-sphere water. Utilizing vanadyl complexes (ethylenediaminetetraacetate (EDTA) and diethylenetriaminepentaacetate (DTPA)) that do not have an inner-sphere proton relaxation contribution and those with similar functional groups of different sizes, we find that the outer-sphere model does not adequately describe the relaxivity profiles. The observed relaxivity profiles are, however, consistent with a model that includes both second-sphere and outer-sphere contributions. Vanadyl ethoxybenzyl-diethylenetriaminepentaacetate (VOEOB-DTPA) exhibited relaxivity similar to that of DTPA, even though it is larger. This is attributed to a hydrophobic moiety on EOB-DTPA that prevents protons from binding to the second coordination sphere. The combined model developed for the vanadyl complexes is used to simulate the gadolinium triethylenetetraaminehexaacetate (GdTTHA) proton NMRD profile, and the results are extrapolated to deconvolute GdDTPA and GdEOB-DTPA proton NMRD profiles into inner-sphere, second-sphere, and outer-sphere contributions. We find that the second-sphere mechanism is significant and may contribute about 30% of the relaxivity in GdDTPA and about 10% in GdEOB-DTPA.
• Ion-Pair Interactions of Lanthanide(III) Complexes in Aqueous Solutions
  作者：Daniele M. Corsi、Herman van Bekkum、Joop A. Peters

  DOI：10.1021/ic000278s

  日期：2000.10.1

  The formation of ion-pair adducts between the cationic complex La(THP)(3+) (THP = 1,4,7,10-tetrakis(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane) and the anionic complexes Tm(DOTA)(-) (DOTA = 1,4,7,10-tetraazacyclododecaneNN',N",N"'-tetraacatate), Tm(DTPA)2(-) (DTPA = diethylenetriamine-N,N,N',N",N"-pentaacetate), Tm(TTHA)(3-) (TTHA = triethylenetetraamine-N,N,N',N",N"',N"'-hexaacetate), and Tm(DOTP)(5-) (DOTP = 1,4,7,10-tetraazacyclododecane-N,N',N",N"'-tetrakis(methylenephosphonate)) is examined by C-13 NMR spectroscopy. The induced 13C shifts Of the La(THP)3+ complex are followed by titration of the Tm(III) complexes of DOTA, DTPA, and TTHA at pH 7. From these data, the stability constants are calculated to be beta (1) = 64 M-1 (1:1), beta (1) = 296 M-1 (1:1), and beta (2) = 26 000 M-2 (2:1) for the ion pairs of La(THP)(3+), with Tm(DOTA)(-), Tm(DTPA)(2-), and Tm(TTHA)(3-), respectively. The La(THP)(3+),Tm(DOTP)(5-) system elicits chiral resolution of the rapidly interconverting Tm(DOTP)(5-) isomers.
• Myser, Terry K.; Shepherd, Rex E., Inorganic Chemistry, 1987, vol. 26, # 10, p. 1544 - 1555
  作者：Myser, Terry K.、Shepherd, Rex E.

  DOI：——

  日期：——