meso-exo-[Re(CO)3(N,N',N''-trimethyldiethylenetriamine)]PF6 | 1003001-55-5

• 英文名称: meso-exo-[Re(CO)3(N,N',N''-trimethyldiethylenetriamine)]PF6
• CAS: 1003001-55-5；1002723-76-3
• 化学式: C₁₀H₁₉N₃O₃Re*F₆P
• 分子量: 560.45
• InChiKey: XIXYJXLBWQPRJG-UHFFFAOYSA-N

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

• 作为反应物：
  描述：

  meso-exo-[Re(CO)3(N,N',N''-trimethyldiethylenetriamine)]PF6 在 NaOH 作用下， 以 氘代二甲亚砜 为溶剂， 生成 chiral-[Re(CO)3(N,N',N''-trimethyldiethylenetriamine)]PF₆
  参考文献：
  名称：

  fac-[Re(CO)₃L]⁺ Complexes with N−CH₂−CH₂−X−CH₂−CH₂−N Tridentate Ligands. Synthetic, X-ray Crystallographic, and NMR Spectroscopic Investigations

  摘要：

  Polyamine ligands (L) have excellent binding characteristics for the formation of fac-Tc-99m(CO)(3)-based radiopharmaceuticals. Normally, these L are elaborated so as to leave pendant groups designed to impart useful biodistribution characteristics to the fac-[Tc-99m(CO)(3)L] imaging agent. Our goal is to lay a foundation for understanding the features of the bound elaborated ligands by using the fac-[Re(CO)(3)L]-analogue approach with the minimal prototypical ligands, diethylenetriamine (dien) or simple dien-related derivatives. Treatment of the fac-[Re(CO)(3)(H2O)(3)](+) cation with such triamine (NNN) ligands afforded fac-[Re(CO)(3)L](+) complexes. Ligand variations included having a central amine thioether donor, thus allowing X-ray crystallographic and NMR spectroscopic comparisons of fac-[Re(CO)(3)L](+) complexes with NNN and NSN ligands. fac-[Re(CO)(3)L](+) complexes with two terminal exo-NH groups exhibit unusually far upfield exo-NH NMR signals in DMSO-d(6). Upon the addition of Cl-, these exo-NH signals move downfield, while the signals of any endo-NH or central NH groups move very little. This behavior is attributed to the formation of 1:1 ion pairs having selective Cl- hydrogen bonding to both exo-NH groups. Base addition to a DMSO-d(6) solution. of meso-exo-[Re(CO)(3)(N,N',N ''-Me(3)dien)]PF6 led to isomerization of only one NHMe group, producing the chiral isomer. The meso isomer did not form. The [Re(CO)(3)(N,N,N',N '',N ''-pentamethyidiethylenetriamine)]trif late center dot[Re(CO)(3)(mu(3)-OH)](4)center dot 3.35H(2)O crystal, the first structure with a fac-[Re(CO)(3)L] complex cocrystallized with this well-known cluster, provided parameters for a bulky NNN ligand and also reveals CO-CO interlocking intermolecular interactions that could stabilize the crystal.

  DOI：

  10.1021/ic701576u
• 作为产物：
  描述：

  sodium hexaflorophosphate 、 N,N’,N”-三甲基二乙烯三胺 、 fac-[Re(CO)₃(H₂O)₃]OTf 以 水 为溶剂， 以22%的产率得到meso-exo-[Re(CO)3(N,N',N''-trimethyldiethylenetriamine)]PF6
  参考文献：
  名称：

  fac-[Re(CO)₃L]⁺ Complexes with N−CH₂−CH₂−X−CH₂−CH₂−N Tridentate Ligands. Synthetic, X-ray Crystallographic, and NMR Spectroscopic Investigations

  摘要：

  Polyamine ligands (L) have excellent binding characteristics for the formation of fac-Tc-99m(CO)(3)-based radiopharmaceuticals. Normally, these L are elaborated so as to leave pendant groups designed to impart useful biodistribution characteristics to the fac-[Tc-99m(CO)(3)L] imaging agent. Our goal is to lay a foundation for understanding the features of the bound elaborated ligands by using the fac-[Re(CO)(3)L]-analogue approach with the minimal prototypical ligands, diethylenetriamine (dien) or simple dien-related derivatives. Treatment of the fac-[Re(CO)(3)(H2O)(3)](+) cation with such triamine (NNN) ligands afforded fac-[Re(CO)(3)L](+) complexes. Ligand variations included having a central amine thioether donor, thus allowing X-ray crystallographic and NMR spectroscopic comparisons of fac-[Re(CO)(3)L](+) complexes with NNN and NSN ligands. fac-[Re(CO)(3)L](+) complexes with two terminal exo-NH groups exhibit unusually far upfield exo-NH NMR signals in DMSO-d(6). Upon the addition of Cl-, these exo-NH signals move downfield, while the signals of any endo-NH or central NH groups move very little. This behavior is attributed to the formation of 1:1 ion pairs having selective Cl- hydrogen bonding to both exo-NH groups. Base addition to a DMSO-d(6) solution. of meso-exo-[Re(CO)(3)(N,N',N ''-Me(3)dien)]PF6 led to isomerization of only one NHMe group, producing the chiral isomer. The meso isomer did not form. The [Re(CO)(3)(N,N,N',N '',N ''-pentamethyidiethylenetriamine)]trif late center dot[Re(CO)(3)(mu(3)-OH)](4)center dot 3.35H(2)O crystal, the first structure with a fac-[Re(CO)(3)L] complex cocrystallized with this well-known cluster, provided parameters for a bulky NNN ligand and also reveals CO-CO interlocking intermolecular interactions that could stabilize the crystal.

  DOI：

  10.1021/ic701576u