10-(2-Ethoxy-3,4-dioxo-1-cyclobutenyl)-1,4,7,10-tetraazacyclododecan-2,4,7-triacetic acid

• 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: 10-(2-Ethoxy-3,4-dioxo-1-cyclobutenyl)-1,4,7,10-tetraazacyclododecan-2,4,7-triacetic acid
• 英文别名: 10-(2-ethoxy-3,4-dioxo-1-cyclobutenyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid；2-[4,10-Bis(carboxymethyl)-7-(2-ethoxy-3,4-dioxocyclobuten-1-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• 化学式: C₂₀H₃₀N₄O₉
• 分子量: 470.48
• InChiKey: KXKHTLYGVLZMGL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -7.7
• 重原子数：
  33
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  168
• 氢给体数：
  3
• 氢受体数：
  13

反应信息

• 作为产物：
  描述：

  方酸二乙酯 在 三乙胺 、 三氟乙酸 作用下， 以 乙醇 为溶剂， 反应 114.0h， 生成 10-(2-Ethoxy-3,4-dioxo-1-cyclobutenyl)-1,4,7,10-tetraazacyclododecan-2,4,7-triacetic acid
  参考文献：
  名称：

  Inulin as a Carrier for Contrast Agents in Magnetic Resonance Imaging

  摘要：

  Magnetic resonance angiography (MRA) has put forth an impetus for the development of macromolecular Gd-III complexes that have a prolonged lifetime in the vascular system. Herein, we report the synthesis and Gd-III complexation of a new sugar conjugate based on inulin and the DO3A ligand (DO3A = 1,4,7,10-tetraazacyclododecan1,4,7-triacetic acid). Two API-DO3ASQ conjugates (API = 0-(aminopropyl)inulin, SQ = squaric acid = 3,4-dihydroxy-3cyclobutene-1,2-dione) with different degrees of substitution (ds=0.7 and ds=1.5) were prepared from API by using the diethyl ester of squaric acid as a linking agent for the DO3A chelate. The efficacies of the resulting Gd-III compounds were evaluated by investigation of their water H-1 longitudinal- relaxation-rate enhancements at variable field (NMRD). A dramatic increase in relaxivity was observed in the more highly substituted conjugate (ds = 1.5); this prompted us to do a variable-temperature 170 study in order to further characterize the relaxation parameters involved in this system. [Gd(APIDO3ASQ)] shows promising properties for application as a contrast agent for MRI.

  DOI：

  10.1002/1521-3765(20010105)7:1<64::aid-chem64>3.0.co;2-s

文献信息

• Novel diabetes imaging probes
  申请人：——

  公开号：US20030207823A1

  公开（公告）日：2003-11-06

  The present invention relates to novel imaging probes and methods for using the probes in diagnostic imaging processes and other imaging processes to determine physiological functions.

  本发明涉及新型成像探针以及使用这些探针在诊断成像过程和其他成像过程中确定生理功能的方法。
• US6911457B2
  申请人：——

  公开号：US6911457B2

  公开（公告）日：2005-06-28
• [EN] NOVEL DIABETES IMAGING PROBES<br/>[FR] NOUVELLES SONDES D'IMAGERIE DE DIABETE
  申请人：CARBOMER

  公开号：WO2003086563A2

  公开（公告）日：2003-10-23

  The present invention relates to fluorinated or paramagnetic anti-diabetes probes and methods for using the probes in diagnostic imaging processes and other imaging processes to determine physiological functions.
• Inulin as a Carrier for Contrast Agents in Magnetic Resonance Imaging
  作者：Daniele M. Corsi、Luce Vander Elst、Robert N. Muller、Herman van Bekkum、Joop A. Peters

  DOI：10.1002/1521-3765(20010105)7:1<64::aid-chem64>3.0.co;2-s

  日期：2001.1.5

  Magnetic resonance angiography (MRA) has put forth an impetus for the development of macromolecular Gd-III complexes that have a prolonged lifetime in the vascular system. Herein, we report the synthesis and Gd-III complexation of a new sugar conjugate based on inulin and the DO3A ligand (DO3A = 1,4,7,10-tetraazacyclododecan1,4,7-triacetic acid). Two API-DO3ASQ conjugates (API = 0-(aminopropyl)inulin, SQ = squaric acid = 3,4-dihydroxy-3cyclobutene-1,2-dione) with different degrees of substitution (ds=0.7 and ds=1.5) were prepared from API by using the diethyl ester of squaric acid as a linking agent for the DO3A chelate. The efficacies of the resulting Gd-III compounds were evaluated by investigation of their water H-1 longitudinal- relaxation-rate enhancements at variable field (NMRD). A dramatic increase in relaxivity was observed in the more highly substituted conjugate (ds = 1.5); this prompted us to do a variable-temperature 170 study in order to further characterize the relaxation parameters involved in this system. [Gd(APIDO3ASQ)] shows promising properties for application as a contrast agent for MRI.