1,3,5-tris{4-[(bis{2-[bis(tert-butylacetate)amino]ethyl}amino)methyl]phenyl}benzene | 1460232-41-0

• 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: 1,3,5-tris{4-[(bis{2-[bis(tert-butylacetate)amino]ethyl}amino)methyl]phenyl}benzene
• CAS: 1460232-41-0
• 化学式: C₁₁₁H₁₇₇N₉O₂₄
• 分子量: 2021.67
• InChiKey: NKUVLZRLQUZYCJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.01
• 重原子数：
  144.0
• 可旋转键数：
  51.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  344.76
• 氢给体数：
  0.0
• 氢受体数：
  33.0

反应信息

• 作为反应物：
  描述：

  1,3,5-tris{4-[(bis{2-[bis(tert-butylacetate)amino]ethyl}amino)methyl]phenyl}benzene 在 三氟乙酸 作用下， 以 水 为溶剂， 反应 3.0h， 以39%的产率得到1,3,5-tris{4-[(bis{2-[bis(carboxymethyl)amino]ethyl}amino)methyl]phenyl}benzene
  参考文献：
  名称：

  Dynamic aggregation of the mid-sized gadolinium complex {Ph4[Gd(DTTA)(H2O)2]− 3}

  摘要：

  A compound binding three Gd3+ ions, {Ph-4[Gd(DTTA)(H2O)(2)](-) (3)} (where H(5)DTTA is diethylenetriaminetetraacetic acid), has been synthesized around a hydrophobic center made up of four phenyl rings. In aqueous solution the molecules start to self-aggregate at concentrations well below 1 mM as shown by the increase of rotational correlation times and by the decrease of the translational self-diffusion constant. NMR spectra recorded in aqueous solution of the diamagnetic analogue {Ph-4[Y(DTTA)(H2O)(2)](-) (3)} show that the aggregation is dynamic and due to intermolecular pi-stacking interactions between the hydrophobic aromatic centers. From estimations of effective radii, it can be concluded that the aggregates are composed of two to three monomers. The paramagnetic {Ph-4[Gd(DTTA)(H2O)(2)](-) (3)} exhibits concentration-dependent H-1 NMR relaxivities with high values of approximately 50 mM(-1) s(-1) (30 MHz, 25 A degrees C) at gadolinium concentrations above 20 mM. A combined analysis of H-1 NMR dispersion profiles measured at different concentrations of the compound and O-17 NMR data measured at various temperatures was performed using different theoretical approaches. The fitted parameters showed that the increase in relaxivity with increasing concentration of the compound is due to slower global rotational motion and an increase of the Lipari-Szabo order parameter S-2.

  DOI：

  10.1007/s00775-013-1036-y
• 作为产物：
  描述：

  DTTA 、 1,3,5-三[4-(溴甲基)苯基]苯 在 potassium carbonate 作用下， 以10%的产率得到1,3,5-tris{4-[(bis{2-[bis(tert-butylacetate)amino]ethyl}amino)methyl]phenyl}benzene
  参考文献：
  名称：

  Dynamic aggregation of the mid-sized gadolinium complex {Ph4[Gd(DTTA)(H2O)2]− 3}

  摘要：

  A compound binding three Gd3+ ions, {Ph-4[Gd(DTTA)(H2O)(2)](-) (3)} (where H(5)DTTA is diethylenetriaminetetraacetic acid), has been synthesized around a hydrophobic center made up of four phenyl rings. In aqueous solution the molecules start to self-aggregate at concentrations well below 1 mM as shown by the increase of rotational correlation times and by the decrease of the translational self-diffusion constant. NMR spectra recorded in aqueous solution of the diamagnetic analogue {Ph-4[Y(DTTA)(H2O)(2)](-) (3)} show that the aggregation is dynamic and due to intermolecular pi-stacking interactions between the hydrophobic aromatic centers. From estimations of effective radii, it can be concluded that the aggregates are composed of two to three monomers. The paramagnetic {Ph-4[Gd(DTTA)(H2O)(2)](-) (3)} exhibits concentration-dependent H-1 NMR relaxivities with high values of approximately 50 mM(-1) s(-1) (30 MHz, 25 A degrees C) at gadolinium concentrations above 20 mM. A combined analysis of H-1 NMR dispersion profiles measured at different concentrations of the compound and O-17 NMR data measured at various temperatures was performed using different theoretical approaches. The fitted parameters showed that the increase in relaxivity with increasing concentration of the compound is due to slower global rotational motion and an increase of the Lipari-Szabo order parameter S-2.

  DOI：

  10.1007/s00775-013-1036-y