1,3-propanediamine-N,N'-diacetate-N,N'-di-3-propionic acid | 109123-85-5

• 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: 1,3-propanediamine-N,N'-diacetate-N,N'-di-3-propionic acid
• 英文别名: 1,3-propanediamine-N,N'-diacetic-N,N'-di-3-propionic acid；3-[3-[2-Carboxyethyl(carboxymethyl)amino]propyl-(carboxymethyl)amino]propanoic acid
• CAS: 109123-85-5
• 化学式: C₁₃H₂₂N₂O₈
• 分子量: 334.326
• InChiKey: BFFOKIHZHQLREN-UHFFFAOYSA-N

物化性质

• 沸点：
  629.7±55.0 °C(Predicted)
• 密度：
  1.415±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -5.7
• 重原子数：
  23
• 可旋转键数：
  14
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  156
• 氢给体数：
  4
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  nickel(II) nitrate 、 1,3-propanediamine-N,N'-diacetate-N,N'-di-3-propionic acid 在 sodium chloride 作用下， 以 水 为溶剂， 生成 sodium (1,3-propanediamine-N,N'-diacetato-N,N'-di-3-propionato)nickelate(II) dihydrate
  参考文献：
  名称：

  铜（II）-和镍（II）-1,3-丙二胺-N，N'-二乙酸酯-N，N'-二-3-丙酸酯溶液中络合物形成平衡的研究

  摘要：

  通过电动势玻璃电极和分光光度法在25°C下于0.5 M（Na）NO 3介质中研究了铜（II）和镍（II）离子与标题配体（缩写为1,3-pddadp）之间的络合物形成。内的浓度极限值1.0⩽[M] ø ⩽10.0，2.0⩽[L] ø ⩽20.0（MM）（M = Cu或Ni，L = 1,3- pddadp）和2.0⩽-Iog [H + ]⩽， 10.0，实验数据是由形成下列配合物[CUH说明2 L]（日志β 1,2,1 = 22.32±0.04）; [CuHL] +（β日志1,1,1- = 19.03±0.06）; [CuL] 2-（logβ1,0,1 = 14.96±0.06）；[Cu（OH）L] 3−（logβ1，-1,1= 3.40±0.08）；[镍（HL] -（β日志1,1,1- = 17.65±0.03）; [NIL] 2- （日志β 1,0,1 = 14.25±0.03）和[镍（OH）L]

  DOI：

  10.1016/s0277-5387(00)83282-9

文献信息

• Identification and characterization of the trans(O5) and trans(O5O6) isomers of hexadentate rhodium(III) complex of 1,3-propanediamine-N,N′-diacetic-N,N′-di-3-propionic acid
  作者：Dušan J. Radanović、Miloš I. Djuran、Tomislav S. Kostić、Bodie E. Douglas

  DOI：10.1016/s0020-1693(00)85594-2

  日期：1993.9

  Rhodium(III) complexes with the hexadentate ligand, 1,3-propanediamine-N,N′-diacetate-N,N′-di-3-propionate ion (1,3-pddadp) have been prepared, chromatographically separated and isolated into two geometrical isomers with respect to the NO chelate ring size (trans(O5) and trans(O5O6)). The 1H and 13C NMR and electronic absorption spectra were used to characterize the Rh(III) complexes. The 13C NMR

  制备了具有六齿配体，1,3-丙二胺-N，N'-二乙酸酯-N，N'-二-3-丙酸根离子（1,3-pddadp）的铑（III）配合物，色谱分离并分离为关于N = O螯合环大小的两个几何异构体（反式（O5）和反式（O5O6））。1H和13C NMR和电子吸收光谱用于表征Rh（III）配合物。还报道了已知几何结构（反式（O5O6）和反式（O6））的相应[Co（1,3-pddadp）]-配合物的两个异构体的13C NMR光谱。已知结构的相关edta型配合物被用作研究配合物分配的参考。
• Preparation and molecular structure of the trans(O6) isomer of dihydrogen (1,3-propanediamine-N,N′-diacetato-N,N′-di-3-propionato)copper(II) complex. The stereochemistry of copper(II)-edta-type complexes in relation to the structure of the ligand
  作者：Bogdan V. Prelesnik、Dušanka D. Radanovic、Zoran D. Tomic、Predrag T. Djurdjević、Dušan J. Radanović、Dragan S. Veselinovic

  DOI：10.1016/0277-5387(96)00115-5

  日期：1996.8

  protonated β-alaninate rings in trans positions. The copper atom environment is a tetragonally elongated octahedron with tetragonality (T) 0.798. A comparison of structures of the copper(II)-edta-type complexes shows an expected variation in their stereochemistry, depending on the structure of the ligand. The 1,3-pddadp ligand encircles the CuII ion more favourably than the edta ligand, which is capable of forming

  六齿络合物[Cu（H 2 1,3-pddadp）]·1.5H20（1,3-pddadp = 1,3-丙二胺-N，N'-二乙酸酯-N，N'-二-3-丙酸根离子）通过单晶X射线衍射技术已经制备并分离了其分子结构。该络合物是反式（O 6）异构体，其中铜（II）离子被两个1,3-pddadp的氮原子和四个氧原子八面体包围，并且在反式位置带有两个质子化的β-丙氨酸环。铜原子环境是具有四边形（T）0.798。铜（II）-edta型配合物的结构比较表明，其立体化学有预期的变化，具体取决于配体的结构。1，3-pddadp配体比edta配体更有利地环绕Cu II离子，后者仅能形成五元螯合环。还给出了该配合物的一些性质。
• Synthesis and characterization of hexadentate cobalt(III) complexes with novel edta-type ligands Part 2. Circular dichroism of the trans(O5O6) and trans(O6) isomers of a cobalt(III) complex of 1,3-propanediamine-N,N′-diacetic-N,N′-di-3-propionic acid
  作者：Dušan J. Radanović、Srećko R. Trifunović、Milica S. Cvijović、Chris Maricondi、Bodie E. Douglas

  DOI：10.1016/s0020-1693(00)86119-8

  日期：1992.6

  Abstract Cobalt(III) complexes with the hexadentate ligand, 1,3-propanediamine-N,N′-diacetate-N,N′-di-3-propionate ion (1,3-pddadp) were prepared, chromatographically separated into two geometrical isomers with respect to the NO chelate ring size [trans(O5O6) and trans(O6)], and resolved. The 1H NMR, electronic absorption and circular dichroism (CD) spectra were used to characterize the complexes

  摘要制备了具有六齿配体1,3-丙二胺-N，N'-二乙酸酯-N，N'-二-3-丙酸根离子（1,3-pddadp）的钴（III）配合物，色谱分离成两个几何形状。 N ＝ O螯合物环大小的异构体[反式（O5O6）和反式（O6）]，并拆分。1 H NMR，电子吸收和圆二色性（CD）光谱用于表征配合物。反式（O6- [Co（1,3-pddadp）]-络合物的T1g（Oh）带的分裂表明，相对于其他[Co（edta）]-型中的场，四边形场得到了增强（+）546-trans（O5O6）-[Co（1,3-pddadp）]-和（+）546-trans（O6）-[Co（1,3-pddadp）]-配合物暂时将第一个自旋允许dd吸收带区域中最低能量的CD正峰暂定为Λ绝对构型。
• The favored trans(O6) geometry in hexadentate copper(II) complexes of 1,3-propanediamine-N,N′-diacetic-N,N′-di-3-propionic acid. Crystal structure of trans(O6)-Na2[Cu(1,3-pddadp)]·NaNO3·2H2O. Strain analysis and spectral assignments of complexes
  作者：Dušan J. Radanović、Bogdan V. Prelesnik、Dušanka D. Radanović、Zoran D. Matović、Bodie E. Douglas

  DOI：10.1016/s0020-1693(97)05524-2

  日期：1997.10

  The octahedral copper(II) complexes of 1,3-propanediamine- N,N′- diacetic- N,N′- di-3-propionic acid (H 4 1,3-pddadp) prepared in the region of pH 2 to 7 are hexadentates. Only one ( trans ( O 6 )) of the three geometrical isomers was found to dominate. The trans ( O 6 )-Na 2 [Cu(1,3-pddadp)]·NaNO 3 ·2H 2 O complex crystallizes in the space group P 2/ c of the monoclinic crystal system with a =9.231(2)

  在pH 2至7范围内制备的1,3-丙二胺-N，N'-二乙酸-N，N'-二-3-丙酸（H 4 1,3-pddadp）的八面体铜（II）配合物是六齿的。发现三个几何异构体中只有一个（反式（O 6））占主导地位。反式（O 6）-Na 2 [Cu（1,3-pddadp）] NaNa 3·2H 2 O络合物在单斜晶体系统的空间群P 2 / c中结晶，其a = 9.231（2），b ＝ 11.736（14），c ＝ 10.150（2）A，β＝ 109.33（2）°，Z ＝ 2。发现螯合环的构象是甘氨酸的包膜，而β-丙氨酸和1，3-丙二胺环的歪斜是偏斜的。该络合物是具有C 2分子对称性的四边形八面体（T〜0.8）。红外（羧酸盐区域）和电子吸收光谱是根据配合物的结构进行分配和讨论的。
• Characterization of the two geometrical isomers of (1,3-propanediamine-N,N′-diacetato-N,N′-di-3-propionato)-nickelate(II). X-ray structure of the binuclear complex trans(O5)-[Ni2(1,3-pddadp)(H2O)4]·4H2O and octahedral distortion of edta-type chelates
  作者：Zoran D Matović、Sandra Ianelli、Giorgio Pelosi、Svetlana K Janićijević、Vitko M Ristanović、Gustavo Ponticelli、Dušan J Radanović

  DOI：10.1016/s0277-5387(02)01271-8

  日期：2002.12

  Nickel(II) complexes with the hexadentate ligand 1,3-propanediamine-N,N'-diacetate-N,N'-di-3-propionate (1,3-pddadp) have been prepared, chromatographically separated into the two geometrical isomers, trans (O-5)-Na-2[Ni(1,3-pddadp)].2H(2)O (1) and trans (O5O6)-Na-2[Ni(1,3-pddadp)].3H(2)O (2), and characterized. The trans (O-5) configuration of compound 1 was found to dominate and this geometry was verified crystallographically in the binuclear complex [Ni-2(1,3-pddadp)(H2O)(4)].4H(2)O (1). The complex crystallizes in the triclinic P (1) over bar space group. The structure converged to R = 0.0521 for 5210 reflections. The conformations of the chelate rings are those usually observed for these kinds of chelates [a six-membered diamine (T) ring in a twist-boat conformation, the two beta-alaninate (G(1) and G(2)) rings in an envelope-like conformation, and the two glycinate rings, R-1 in a twist and R-2 in an envelope conformation]. The structural data correlating an octahedral distortion are discussed with reference to those of related complexes. The IR and electronic absorption spectra are discussed in comparison with those of similar complexes. (C) 2002 Elsevier Science Ltd. All rights reserved.