ethyl 3-(1,4,7,10-tetraazacyclododecan-1-yl)propanoate | 951325-98-7

• 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: ethyl 3-(1,4,7,10-tetraazacyclododecan-1-yl)propanoate
• 英文别名: Ethyl 3-(1,4,7,10-tetrazacyclododec-1-yl)propanoate
• CAS: 951325-98-7
• 化学式: C₁₃H₂₈N₄O₂
• 分子量: 272.391
• InChiKey: RSXLENQNWBYWOB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.1
• 重原子数：
  19
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.92
• 拓扑面积：
  65.6
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  ethyl 3-(1,4,7,10-tetraazacyclododecan-1-yl)propanoate 在 盐酸 、 potassium carbonate 作用下， 以 乙腈 为溶剂， 反应 36.0h， 生成 3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]propanoic acid tetrahydrochloride
  参考文献：
  名称：

  DOTA 4−和DTPA 5−的单丙酸酯类似物：镧系元素（III）配合物形成和解离的动力学

  摘要：

  更换大环DOTA的醋酸盐功能的4- （DO3A- Ñ丙4-）或无环DTPA 5-在终端位置（DTTA- Ñ丙5-）最近已显示导致的水的显著增加Gd 3+复合物的交换速率，使这些螯合物成为MRI应用的潜在造影剂。在此，描述了两种新颖且直接的合成途径以制备H 4 DO3A- N丙酸酯。DO3A- N prop 4-的质子化常数以及几种碱土金属和过渡金属离子的稳定常数已通过电位计。与DOTA螯合物相比，每种金属的热力学稳定性常数都降低了。LnDO3A-的生成反应Ñ丙-复合物（Ln为铈，Gd和Yb）的前进通过迅速形成一个双质子中间及随后的去质子化和重排以缓慢，OH -催化过程。LnH 2 DO3A- N prop *中间体的稳定性与相应的DOTA类似物报道的相似。中的OH的速率常数-随镧系元素离子大小催化去质子化步骤增加，并且稍微比DOTA络合物高。GdDTTA- N道具的动力学惰性2--的特征在于其与Zn

  DOI：

  10.1039/b706353a
• 作为产物：
  描述：

  3-溴丙酸乙酯 、 轮环藤宁 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 反应 16.0h， 以64%的产率得到ethyl 3-(1,4,7,10-tetraazacyclododecan-1-yl)propanoate
  参考文献：
  名称：

  通过放射性同位素固定气体信号分子H2S：检测，定量和体内成像

  摘要：

  硫化氢（H 2 S）在生物系统中作为气体信号分子具有多种功能。然而，活体动物中H 2 S的有效检测和成像非常具有挑战性。本文中，我们报道了第一种基于放射性同位素的固定化技术，用于内源性H 2 S的检测，定量和体内成像。大环64 Cu络合物可立即与气态H 2 S反应形成高灵敏度和选择性的不溶性64 CuS方式准备。通过薄层放射色谱法测量生物样品中的H 2 S浓度。当将64 Cu–cycln注入小鼠体内时，H升高通过Cerenkov发光和正电子发射断层扫描（PET）成像可以清晰地可视化和量化发炎爪中的2 S浓度。PET成像还可以查明大鼠心脏的毫米大小的梗死灶中H 2 S含量的增加。

  DOI：

  10.1002/anie.201603813

文献信息

• RADIOACTIVE PROBE FOR DETECTING HYDROGEN SULFIDE
  申请人：Kyungpook National University Industry-Academic Cooperation Foundation

  公开号：EP3281643A2

  公开（公告）日：2018-02-14

  Provided is a probe for detecting in vivo hydrogen sulfide, specifically, a probe for detecting hydrogen sulfide including a complex compound into which a radioactive isotope Cu is introduced. According to specific embodiments of the present disclosure, as a result of real-time observing animal models, in which hydrogen sulfide involved in various diseases is generated in a large quantity, through optical and nuclear medicine imaging, the probe for detecting hydrogen sulfide according to the present disclosure may selectively bind with hydrogen sulfide to provide images of a site where hydrogen sulfide has abnormally increased in a cell or a tissue, thereby detecting a disease in an unexpected site without affecting the anatomical properties of the body. In addition, the probe for detecting hydrogen sulfide quickly reacts with hydrogen sulfide, thereby solving the existing problem of waiting a predetermined time for testing after an imaging agent is injected. Accordingly, the probe may be effectively used as a means for diagnosing diseases, such as a composition for imaging, an imaging method, etc.

  提供了一种用于检测体内硫化氢的探针，具体来说，是一种用于检测硫化氢的探针，其中包括引入了放射性同位素铜的复合物。根据本公开的具体实施例，通过实时观察动物模型，可以大量生成涉及各种疾病的硫化氢，通过光学和核医学成像，根据本公开的检测硫化氢的探针可以选择性地与硫化氢结合，提供细胞或组织中硫化氢异常增加的部位的图像，从而在不影响身体解剖特性的情况下检测意外部位的疾病。此外，用于检测硫化氢的探针与硫化氢迅速反应，从而解决了注射成像剂后等待预定时间进行测试的现有问题。因此，该探针可以有效用作诊断疾病的手段，如成像组合物、成像方法等。
• Tris(phosphonomethyl) Cyclen Derivatives: Synthesis, Acid–Base Properties and Complexation Studies with Cu ²⁺ and Zn ²⁺ Ions
  作者：Luís M. P. Lima、Catarina V. Esteves、Rita Delgado、Petr Hermann、Jan Kotek、Romana Ševčíková、Přemysl Lubal

  DOI：10.1002/ejic.201101334

  日期：2012.5

  acidbase properties of the three compounds were studied in aqueous solution by potentiometry and 31P NMR spectroscopy. All ligands exhibit very high basicity and their protonation schemes are dominated by proton relocations between the basic sites and intramolecular hydrogen bonding. The thermodynamic stability constants for complexes of the three ligands with Cu2+ and Zn2+ metal ions were determined

  三种基于 Cyclen 并包含三个甲基膦酸悬垂臂的化合物 ? (1,4,7,10-tetraazacyclododecane-1,4,7-triyl)tris(methylene)trip hosphonic acid (H6do3p), 3-4,7,10-tris[(dihydroxyphosphoryl)methyl]-1,4 ,7,10-四氮杂环十二烷-1-基}丙酸（H7do3p1pr）和[10-（3-羟丙基）-1,4,7,10-四氮杂环十二烷-1,4,7-三基]三（亚甲基）三膦酸 (H6do3p1ol) ? 被合成和表征。确定了 H6do3p 和相关配体 H8dotp 的复合物 [Cu(H2O)6]2+[Cu( )(H4dotp)]2 [H8dotp = (1,4,7,10-四氮杂环十二烷-1,4,7,10-四基）四（亚甲基）四膦酸]。它们显示铜（II）中心仅与大环的四个胺和
• Radioactive probe for detecting hydrogen sulfide
  申请人：KYUNGPOOK NATIONAL UNIVERSITY INDUSTRY-ACADEMIC COOPERATION FOUNDATION

  公开号：US10583206B2

  公开（公告）日：2020-03-10

  Provided is a probe for detecting in vivo hydrogen sulfide, specifically, a probe for detecting hydrogen sulfide including a complex compound into which a radioactive isotope Cu is introduced. According to specific embodiments of the present disclosure, as a result of real-time observing animal models, in which hydrogen sulfide involved in various diseases is generated in a large quantity, through optical and nuclear medicine imaging, the probe for detecting hydrogen sulfide according to the present disclosure may selectively bind with hydrogen sulfide to provide images of a site where hydrogen sulfide has abnormally increased in a cell or a tissue, thereby detecting a disease in an unexpected site without affecting the anatomical properties of the body. Accordingly, the probe may be effectively used as a means for diagnosing diseases, such as a composition for imaging, an imaging method, etc.

  本发明提供了一种用于检测体内硫化氢的探针，具体地说，是一种用于检测硫化氢的探针，包括一种引入放射性同位素Cu的复合化合物。根据本公开的具体实施例，由于通过光学和核医学成像实时观察动物模型，其中涉及各种疾病的硫化氢大量产生，根据本公开的用于检测硫化氢的探针可选择性地与硫化氢结合，提供硫化氢在细胞或组织中异常增加的部位的图像，从而在不影响人体解剖学特性的情况下检测意外部位的疾病。因此，该探针可有效地用作诊断疾病的手段，如成像组合物、成像方法等。
• [EN] RADIOACTIVE PROBE FOR DETECTING HYDROGEN SULFIDE<br/>[FR] SONDE RADIOACTIVE POUR LA DÉTECTION DE SULFURE D'HYDROGÈNE<br/>[KO] 황화수소 검출용 방사성 프로브
  申请人：KYUNGPOOK NAT UNIV INDUSTRY-ACADEMIC COOP FOUND

  公开号：WO2016163727A2

  公开（公告）日：2016-10-13

  본 발명은 생체 내 황화수소 검출용 프로브에 관한 것으로서, 구체적으로는 방사성 동위원소 Cu가 도입된 착화합물을 포함하는 황화수소 검출용 프로브에 관한 것이다. 본 발명의 여러 구현예에 따르면, 다양한 질병에 관여하고 있는 황화수소가 많이 발생한 동물 모델을 이용하여 광학, 핵의학 영상 등을 통해 실시간 관찰한 결과, 본 발명에 따른 황화수소 검출용 프로브는 황화수소와 선택적으로 결합하여, 세포 또는 조직 내에서 황화수소가 비정상적으로 증가된 부위를 선택적으로 영상화할 수 있어, 신체 부위의 해부학적 특성에 영향을 주지 않으므로 전혀 예측하지 못한 부분의 질병도 발견할 수 있을 뿐만 아니라, 상기 황화수소 검출용 프로브는 황화수소와 반응 속도가 빨라 종래 영상화제 투여 후 일정시간이 지난 다음 검사를 하는 문제점을 해결할 수 있으므로 영상화용 조성물 또는 영상화 방법 등 질병 진단 수단으로 유용하게 이용될 수 있다.