| 1217508-13-8

• 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
• CAS: 1217508-13-8
• 化学式: C₉₆H₁₄₄N₁₈O₂₂
• 分子量: 1902.31
• InChiKey: SGFIRDJVJZOQRW-OJAQINSOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.25
• 重原子数：
  136.0
• 可旋转键数：
  46.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  474.72
• 氢给体数：
  10.0
• 氢受体数：
  30.0

反应信息

• 作为反应物：
  描述：

  在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 6.0h， 以35%的产率得到
  参考文献：
  名称：

  A bifunctional chelator featuring the DOTAM-Gly-l-Phe-OH structural subunit: en route toward homo- and heterobimetallic lanthanide(III) complexes as PARACEST MRI contrast agents

  摘要：

  A new synthesis of a bifunctional chelator possessing DOTAM-Gly-L-Phe-OH and DO3A chelating cages interconnected by an oligoamide chain has been achieved via HBTU-mediated coupling from easily accessible building blocks. Both homo- and heterobimetallic lanthanide(III) complexes derived from this bifunctional chelator have been prepared in moderate yields. The CEST spectrum acquired for homobimetallic Eu3+ complex showed this molecule to be a promising PARACEST MRI contrast agent whereas the Eu3+/Tm3+ heterobimetallic complex lacked a useful CEST signal. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.12.086
• 作为产物：
  描述：

  2-氨基乙基单酰胺-DOTA-TRIS(T-BU酯) 、 (2-(4,7,10-tris(2-((2-(((S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino)-2-oxoethyl)amino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl)acetyl)glycyl-L-phenylalanine 在 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以93%的产率得到
  参考文献：
  名称：

  A bifunctional chelator featuring the DOTAM-Gly-l-Phe-OH structural subunit: en route toward homo- and heterobimetallic lanthanide(III) complexes as PARACEST MRI contrast agents

  摘要：

  A new synthesis of a bifunctional chelator possessing DOTAM-Gly-L-Phe-OH and DO3A chelating cages interconnected by an oligoamide chain has been achieved via HBTU-mediated coupling from easily accessible building blocks. Both homo- and heterobimetallic lanthanide(III) complexes derived from this bifunctional chelator have been prepared in moderate yields. The CEST spectrum acquired for homobimetallic Eu3+ complex showed this molecule to be a promising PARACEST MRI contrast agent whereas the Eu3+/Tm3+ heterobimetallic complex lacked a useful CEST signal. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.12.086