(2S)-2-bromopentanedioic acid 1-(1,1-dimethylethyl)-5-(phenylmethyl) ester | 873201-11-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (2S)-2-bromopentanedioic acid 1-(1,1-dimethylethyl)-5-(phenylmethyl) ester
• 英文别名: (S)-5-benzyl 1-tert-butyl 2-bromopentanedioate；(S)-O⁵-benzyl O¹-tert-butyl 2-bromopentanedioate；(S)-2-bromo-pentanedioic acid 5-benzyl ester 1-tert-butyl ester；5-O-benzyl 1-O-tert-butyl (2S)-2-bromopentanedioate
• CAS: 873201-11-7
• 化学式: C₁₆H₂₁BrO₄
• 分子量: 357.244
• InChiKey: ISUVJQYPENOANF-ZDUSSCGKSA-N

物化性质

• 沸点：
  394.6±32.0 °C(Predicted)
• 密度：
  1.299±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  21
• 可旋转键数：
  9
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (2S)-2-bromopentanedioic acid 1-(1,1-dimethylethyl)-5-(phenylmethyl) ester 在 N-甲基吗啉 、 sodium carbonate 、 1-羟基苯并三唑 、 sodium hydroxide 作用下， 以 甲醇 、 水 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 12.25h， 生成 (R)-di-tert-butyl 2,2′-(4-(1-tert-butoxy-5-(2-(3-(6-(6-methylpyridin-2-ylcarbamoyl)pyridin-3-yl)phenoxy)ethylamino)-1,5-dioxopentan-2-yl)-10-(2-oxo-2-((5-oxo-5H-chromeno[2,3-b]pyridin-2-yl)-methylamino)ethyl)-1,4,7,10-tetraazacyclododecane-1,7-diyl)-diacetate
  参考文献：
  名称：

  Microscopic Visualization of Metabotropic Glutamate Receptors on the Surface of Living Cells Using Bifunctional Magnetic Resonance Imaging Probes

  摘要：

  A series of bimodal metabotropic glutamate-receptor targeted MRI contrast agents has been developed and evaluated, based on established competitive metabotropic Glu receptor subtype 5 (mGluR(5)) antagonists. In order to directly visualize mGluR(5) binding of these agents on the surface of live astrocytes, variations in the core structure were made. A set of gadolinium conjugates containing either a cyanine dye or a fluorescein moiety was accordingly prepared, to allow visualization by optical microscopy in cellulo. In each case, surface receptor binding was compromised and cell internalization observed. Another approach, examining the location of a terbium analogue via sensitized emission, also exhibited nonspecific cell uptake in neuronal cell line models. Finally, biotin derivatives of two lead compounds were prepared, and the specificity of binding to the mGluR(5) cell surface receptors was demonstrated with the aid of their fluorescently labeled avidin conjugates, using both total internal reflection fluorescence (TIRF) and confocal microscopy.

  DOI：

  10.1021/cn400175m
• 作为产物：
  描述：

  L-谷氨酸 γ-苄酯 在 氢溴酸 、 sodium bromide 、 sodium nitrite 作用下， 以 正己烷 、 氯仿 、 水 为溶剂， 反应 42.5h， 生成 (2S)-2-bromopentanedioic acid 1-(1,1-dimethylethyl)-5-(phenylmethyl) ester
  参考文献：
  名称：

  NOVEL NITROGEN-CONTAINING COMPOUND OR SALT THEREOF, OR METAL COMPLEX THEREOF

  摘要：

  本发明提供了由式（1）表示的化合物或其盐，或者该化合物或盐与金属形成的络合物，其中在式（1）中，A1代表螯合基团；R1代表氢原子或类似物；R2代表氢原子或类似物；Z1、Z2、Z3、Z4和Z5相同或不同，每个代表氮原子或CR3或类似物，其中R3代表氢原子或可选择取代的C1-6烷基基团或类似物；L1代表由式（3）表示的基团，其中R13、R14、R15和R16相同或不同，每个代表氢原子或类似物；L2代表可选择取代的C1-6亚烷基基团；L3代表可选择取代的C1-6亚烷基基团。

  公开号：

  US20160199520A1

文献信息

• [EN] PYRIDYL-AZA(THIO)XANTHONE SENSITIZER COMPRISING LANTHANIDE(III) ION COMPLEXING COMPOUNDS, THEIR LUMINESCENT LANTHANIDE (III) ION COMPLEXES AND USE THEREOF AS FLUORESCENT LABELS.<br/>[FR] SENSIBILISATEUR PYRIDYL-AZA(THIO)XANTHONE COMPRENANT DES COMPOSÉS COMPLEXANT LES IONS LANTHANIDE(III), LEURS COMPLEXES DES IONS LANTHANIDE(III) LUMINESCENTS ET LEUR UTILISATION COMME MARQUEURS FLUORESCENTS
  申请人：CIS BIO INT

  公开号：WO2010084090A1

  公开（公告）日：2010-07-29

  Lanthanide (III) Ion completing compound comprising: (1) a sensitizer moiety of Formula (I) in which: a is an integer from 1 to 4; b is an integer equal to 1 or 2; c is an integer equal to 1 or 2; (R1)a, (R2)b, (R3)C are the same or different and are chosen from the group consisting of H; alkyl; -COOR4 where R4 is H or an alkyl; aryl; heteroaryl; saturated or unsaturated cyclic hydrocarbon; CF3; CN; a halogen atom; L-Rg; L-Sc; or two consecutive R3, two consecutive R2 or two consecutive R1 groups together form an aryl or a heteroaryl group or a saturated or unsaturated cyclic hydrocarbon group; where L is a linker, Rg is a reactive group and Sc is a conjugated substance; X1 and X2 are the same or different and are O or S; A is either a direct bond or a divalent group chosen from -CH2- or -(CH2)2-, said moiety being covalentiy attached to (2) a lanthanide (in) ion chelating moiety through A. The above compounds are used in the preparation of luminescent lanthanide (III) ion complexes which are used as fluorescent labels.

  镧系（III）离子配合物包括：（1）式（I）中的感光团，其中：a是1到4之间的整数；b是等于1或2的整数；c是等于1或2的整数；（R1）^a，（R2）^b，（R3）^c相同或不同，并选自H；烷基；-COOR4，其中R4为H或烷基；芳基；杂芳基；饱和或不饱和环烃；CF3；CN；卤原子；L-Rg；L-Sc；或两个连续的R3，两个连续的R2或两个连续的R1组成芳基或杂芳基或饱和或不饱和环烃基；其中L是连接物，Rg是反应性基团，Sc是共轭物质；X1和X2相同或不同，为O或S；A是直接键或从-CH2-或-(CH2)2-中选择的二价基团，所述团通过A与（2）中的镧系（III）离子螯合团结合。上述化合物用于制备发光的镧系（III）离子配合物，用作荧光标记剂。
• NOVEL NITROGEN-CONTAINING COMPOUND OR SALT THEREOF, OR METAL COMPLEX THEREOF
  申请人：FUJIFILM Corporation

  公开号：US20160199520A1

  公开（公告）日：2016-07-14

  The present invention provides a compound represented by the formula (1) or a salt thereof, or a complex of the compound or the salt with a metal, in the formula (1), A 1 represents a chelate group; R 1 represents a hydrogen atom or the like; R 2 represents a hydrogen atom or the like; and Z 1 , Z 2 , Z 3 , Z 4 , and Z 5 are the same or different and each represent a nitrogen atom or CR 3 or the like wherein R 3 represents a hydrogen atom or an optionally substituted C 1-6 alkyl group or the like; L 1 represents a group represented by the formula (3) wherein R 13 , R 14 , R 15 , and R 16 are the same or different and each represent a hydrogen atom or the like; L 2 represents an optionally substituted C 1-6 alkylene group; and L 3 represents an optionally substituted C 1-6 alkylene group.

  本发明提供了由式（1）表示的化合物或其盐，或者该化合物或盐与金属形成的络合物，其中在式（1）中，A1代表螯合基团；R1代表氢原子或类似物；R2代表氢原子或类似物；Z1、Z2、Z3、Z4和Z5相同或不同，每个代表氮原子或CR3或类似物，其中R3代表氢原子或可选择取代的C1-6烷基基团或类似物；L1代表由式（3）表示的基团，其中R13、R14、R15和R16相同或不同，每个代表氢原子或类似物；L2代表可选择取代的C1-6亚烷基基团；L3代表可选择取代的C1-6亚烷基基团。
• インテグリンが関与する疾患の診断または治療の処置剤
  申请人：富士フイルム株式会社

  公开号：JP2016183151A

  公开（公告）日：2016-10-20

  【課題】インテグリンが関与する疾患の診断又は治療の新たな処置剤の提供。【解決手段】式（１）で表される化合物又はその塩と金属との錯体を含有する処置剤。［Ａ1はキレート基；Ｒ1及びＲ2は各々独立に、Ｈ、アルキル、又はアミノ保護基；Ｚ1〜Ｚ5は各々独立にＮ又はＣＲ3；Ｒ3はＨ又は置換／非置換のＣ1-6アルキル基等；Ｌ1は式（３）で表される基；Ｌ2及びＬ３は各々独立に置換／非置換のＣ1-6アルキレン基；（Ｒ13〜Ｒ16は各々独立にＨ、アルキル等）］【選択図】なし

  提供涉及整合素参与的疾病诊断或治疗的新治疗剂。包含化合物或其盐与金属形成的络合物的治疗剂，如式（1）所示。[A1为螯合基；R1和R2各自独立地为H、烷基或氨基保护基；Z1至Z5各自独立地为N或CR3；R3为H或取代/未取代的C1-6烷基等；L1为式（3）所示的基；L2和L3各自独立地为取代/未取代的C1-6亚烷基；（R13至R16各自独立地为H、烷基等）]【选择图】无
• Variation of water exchange dynamics with ligand structure and stereochemistry in lanthanide complexes based on 1,4-diazepine derivatives
  作者：Elisa M. Elemento、David Parker、Silvio Aime、Eliana Gianolio、Luciano Lattuada

  DOI：10.1039/b818445c

  日期：——

  Complexes of Gd, Eu and Yb(III) have been prepared with a series of heptadentate ligands related to the parent complex AAZTA, based on the 6-methyl-6-aminoperhydrodiazepine moiety. For (RR) and (RS)-diastereoisomers of a di-glutarate ligand, solution NMR studies revealed the presence of two major species that undergo water exchange rates at Gd differing by a factor of six. Comparison of solution hydration states for Eu(III) complexes reveals that each complex possesses two bound water molecules. The absence of a good correlation of 1H NMR pseudo-contact shifts for Eu and Yb analogues is suggested to arise from a change in hydration state between Eu and Yb.

  钆、铕和镱(III)配合物是用一系列与母配合物 AAZTA 相关的七价配体制备的，这些配体基于 6-甲基-6-氨基全氢二氮杂卓分子。对于二戊二酸配体的(RR)和(RS)非对映异构体，溶液核磁共振研究显示存在两种主要的物种，它们在钆处的水交换率相差六倍。对 Eu(III) 复合物的溶液水合状态进行比较后发现，每个复合物都有两个结合水分子。Eu 和 Yb 类似物的 1H NMR 伪接触位移没有很好的相关性，这是因为 Eu 和 Yb 之间的水合状态发生了变化。
• Preparation, crystallographic and theoretical study on a bifunctional Gd-AAZTA derivative as potential MRI contrast agent precursor
  作者：R. Artali、G. Bombieri、G.B. Giovenzana、M. Galli、L. Lattuada、F. Meneghetti

  DOI：10.1016/j.ica.2013.08.004

  日期：2013.10

  Abstract The crystal structure of the complex (α R ,6 R )-Na[Gd(H 2 O)-AAZTA-C 2 H 4 COOBn]·3H 2 O·EtOH was determined by single crystal X-ray diffraction; the complex represents a bifunctional derivative of Gd-AAZTA, previously reported as original scaffold for the development of efficient contrast agents for MRI. The Gd(III) ion is nine coordinated with three nitrogens, five carboxylate oxygens and

  摘要用单晶X射线衍射法测定了（αR，6 R）-Na [Gd（H 2 O）-AAZTA-C 2 H 4 COOBn]·3H 2 O·EtOH配合物的晶体结构。该复合物代表Gd-AAZTA的双功能衍生物，以前曾被报道为开发用于MRI的高效造影剂的原始支架。Gd（III）离子在一个单键畸变的方形反棱镜配位多面体中与9个氮，三个氮，五个羧酸氧和一个水氧配位。五个羧基中的三个为单齿，而第四个为双齿，桥接相邻的Gd离子，形成聚合物结构。讨论了为共轭目的引入的对丙酸侧臂整体结构的影响，并提出了一种计算方法来预测其（αR，