{4,10-bis-tert-butoxycarbonylmethyl-7-[(2-propynylcarbamoyl)-methyl]-1,4,7,10-tetraaza-cyclododec-1-yl}-acetic acid tert-butyl ester | 911197-00-7

• 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: {4,10-bis-tert-butoxycarbonylmethyl-7-[(2-propynylcarbamoyl)-methyl]-1,4,7,10-tetraaza-cyclododec-1-yl}-acetic acid tert-butyl ester
• 英文别名: (4,7-bis-tert-butoxycarbonylmethyl-10-prop-2-ynylcarbamoylmethyl-1,4,7,10-tetraazacyclododec-1-yl)acetic acid tert-butyl ester；Propargyl-DOTA-tris(tBu)ester；tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• CAS: 911197-00-7
• 化学式: C₃₁H₅₅N₅O₇
• 分子量: 609.807
• InChiKey: KSCCMOOFLZFMFP-UHFFFAOYSA-N

物化性质

• 沸点：
  677.0±55.0 °C(Predicted)
• 密度：
  1.059±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  43
• 可旋转键数：
  15
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.81
• 拓扑面积：
  121
• 氢给体数：
  1
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  {4,10-bis-tert-butoxycarbonylmethyl-7-[(2-propynylcarbamoyl)-methyl]-1,4,7,10-tetraaza-cyclododec-1-yl}-acetic acid tert-butyl ester 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 {4,10-bis-carboxymethyl-7-[(2-propynylcarbamoyl)-methyl]-1,4,7,10-tetraaza-cyclododec-1-yl}-acetic acid
  参考文献：
  名称：

  Viral MRI contrast agents: coordination of Gd by native virions and attachment of Gd complexes by azide–alkyne cycloaddition

  摘要：

  经铜催化的叠氮-炔环加成反应（CuAAC）修饰了Gd(DOTA)类似物的二十面体病毒颗粒，或通过与病毒核蛋白的配位作用结合Gd3+离子，相对于溶液中的自由Gd(DOTA)配合物，其T1弛豫率有所提高。

  DOI：

  10.1039/b615084e
• 作为产物：
  描述：

  溴乙酸叔丁酯 在 碳酸氢钠 、 potassium carbonate 作用下， 以 乙腈 为溶剂， 反应 96.0h， 生成 {4,10-bis-tert-butoxycarbonylmethyl-7-[(2-propynylcarbamoyl)-methyl]-1,4,7,10-tetraaza-cyclododec-1-yl}-acetic acid tert-butyl ester
  参考文献：
  名称：

  Viral MRI contrast agents: coordination of Gd by native virions and attachment of Gd complexes by azide–alkyne cycloaddition

  摘要：

  经铜催化的叠氮-炔环加成反应（CuAAC）修饰了Gd(DOTA)类似物的二十面体病毒颗粒，或通过与病毒核蛋白的配位作用结合Gd3+离子，相对于溶液中的自由Gd(DOTA)配合物，其T1弛豫率有所提高。

  DOI：

  10.1039/b615084e

文献信息

• Optimizing the Readout of Lanthanide-DOTA Complexes for the Detection of Ligand-Bound Copper(I)
  作者：Jill Hanna、Christopher Allan、Charlotte Lawrence、Odile Meyer、Neil Wilson、Alison Hulme

  DOI：10.3390/molecules22050802

  日期：——

  The CuAAC ‘click’ reaction was used to couple alkyne-functionalized lanthanide-DOTA complexes to a range of fluorescent antennae. Screening of the antenna components was aided by comparison of the luminescent output of the resultant sensors using data normalized to account for reaction conversion as assessed by IR. A maximum 82-fold enhanced signal:background luminescence output was achieved using a Eu(III)-DOTA complex coupled to a coumarin-azide, in a reaction which is specific to the presence of copper(I). This optimized complex provides a new lead design for lanthanide-DOTA complexes which can act as irreversible ‘turn-on’ catalytic sensors for the detection of ligand-bound copper(I).

  使用CuAAC “click”反应将烷基官能化的镧系-DOTA配合物与一系列荧光天线耦合。通过将数据归一化以考虑红外评估的反应转化来比较结果传感器的发光输出，辅助筛选天线组件。通过将Eu(III)-DOTA复合物与香豆素-叠氮耦合，在特定于铜(I)存在的反应中实现了最大82倍增强的信号：背景发光输出。这种优化的复合物为镧系-DOTA配合物提供了一种新的引导设计，可以作为不可逆的“开启”催化传感器，用于检测与配体结合的铜(I)。
• [EN] A TAG FOR LABELING BIOMOLECULES<br/>[FR] ÉTIQUETTE POUR MARQUER DES BIOMOLÉCULES
  申请人：SHANGHAI POLARIS BIOLOGY CO LTD

  公开号：WO2020228734A1

  公开（公告）日：2020-11-19

  Provided is a tag for labeling a biomolecule, comprising a polymer backbone, one or more pendant moieties, and an end group capable of binding to the biomolecule, wherein each of the pendant moieties is attached to the polymer backbone and capable of chelating with an element. Also provided is a conjugate, comprising a biomolecule covalently coupled with the tag.

  提供了一种用于标记生物分子的标签，包括聚合物骨架，一个或多个侧基团和一个能够与生物分子结合的末端基团，其中每个侧基团连接到聚合物骨架并能够与元素螯合。同时提供了一个共轭物，其中包括与标签共价耦合的生物分子。
• Electrolyte additives containing one, two, or more triple-bonded moieties for silicon anode-based li-ion batteries
  申请人：Enevate Corporation

  公开号：US11539077B2

  公开（公告）日：2022-12-27

  Electrolyte additives for energy storage devices comprising compounds containing one, two, or more triple-bonded moieties are disclosed. The energy storage device comprises a first electrode and a second electrode, wherein at least one of the first electrode and the second electrode is a Si-based electrode, a separator between the first electrode and the second electrode, and an electrolyte composition. Compounds containing one, two, or more triple-bonded moieties may serve as additives to the electrolyte composition.

  本发明公开了用于储能装置的电解质添加剂，该添加剂包含含有一个、两个或多个三键分子的化合物。储能装置包括第一电极和第二电极（其中第一电极和第二电极中至少有一个是硅基电极）、第一电极和第二电极之间的隔板以及电解质组合物。含有一个、两个或多个三键分子的化合物可作为电解质组合物的添加剂。
• Synthesis of Multimeric MR Contrast Agents for Cellular Imaging
  作者：Ying Song、Ellen K. Kohlmeir、Thomas J. Meade

  DOI：10.1021/ja0777990

  日期：2008.5.1

  We have prepared a series of molecular multimeric MR contrast agents for cell labeling that are easy to synthesize, relatively low molecular weight, and biocompatible. The relaxivities of the agents range from 17 to 85 mM(-1)s(-1). Cellular uptake is concentration dependent and viability is excellent. MR images of cell pellets reveal a marked increase in observed signal intensity.
• A Sensitized Europium Complex Generated by Micromolar Concentrations of Copper(I):  Toward the Detection of Copper(I) in Biology
  作者：Romain F. H. Viguier、Alison N. Hulme

  DOI：10.1021/ja064232v

  日期：2006.9.1

  Formation of a luminescent device by the Huisgen 1,3-dipolar cycloaddition reaction between a Eu(III) complex and dansyl azide is reported. This reaction is catalyzed by a common biological copper(I) complex [GS--Cu(I)], and the resultant copper(I) catalytic sensor shows a 10-fold enhancement of europium luminescence emission.