glutarate | 56-16-6

• 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: glutarate
• 英文别名: pentanedioate；α-ketoglutarate；glutarate dianion；glutarate anion；glutarate ion；adipate
• CAS: 56-16-6
• 化学式: C₅H₆O₄
• 分子量: 130.1
• InChiKey: JFCQEDHGNNZCLN-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  9
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  80.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  glutarate 在 一氧化碳 、 百草枯 作用下， 以 水 为溶剂， 生成 1,5-戊二醇
  参考文献：
  名称：

  Simon, Helmut; White, Hiltrud; Lebertz, Herbert, Angewandte Chemie, 1987, vol. 99, # 8, p. 785 - 787

  摘要：

  DOI：
• 作为产物：
  描述：

  环戊酮 在 ruthenium trichloride 氢氧化钾 、 sodium periodate 作用下， 以 水 为溶剂， 生成 glutarate
  参考文献：
  名称：

  Pati, Subas C.; Panda, Markandeswar, Bulletin des Societes Chimiques Belges, 1982, vol. 91, # 4, p. 271 - 282

  摘要：

  DOI：
• 作为试剂：
  描述：

  (+)-fumiquinazoline G 、 L-色氨酸 在 {5'-d(ATTACCCCGCCACATAGACACATCTAAACAATGACAGTCGATGAGAAGCCGTT)-3'}*{3'-d(GCTTGATATCGAATTCCTGCAGCCCGGGGCGGTCAAGGTACTACTACTCAGAT)-5'} 、 glutarate 、 iron(II) sulfate 、 {5'-d(TCTGAACAATAAACCCCACAGAAGGCATTTATGTACAGCCCGAGGAACACTCT)-3'}*{3'-d(CGCCAGGTACGACCAGTTCGGAAGATCAGGAATATAGCAGTGTTGTTCAGTAT)-5'} 作用下， 以 aq. phosphate buffer 为溶剂， 反应 12.0h， 生成 alanditrypinone
  参考文献：
  名称：

  氟喹唑啉相关肽基生物碱生物合成中的复杂性和多样性产生。

  摘要：

  氟喹唑啉是多环肽基生物碱，其中FAD依赖的氧化酶是其生物合成中的主要拖尾氧化还原酶。在这里，我们表征了α-KG/ Fe（II）依赖性双加氧酶（α-KGD）作为自然界中新的策略的作用，该方法通过阐明简明的三环环戊二烯丙基吡啶酮的三种酶生物合成途径来增加氟喹唑啉生物合成的结构复杂性（1）。进一步的基因组挖掘导致发现了以α-KGD和三模块NRPS为伴侣的其他基因簇，从而产生了多种泛氟喹唑啉。

  DOI：

  10.1021/acs.orglett.9b00260

文献信息

• Dicopper(<scp>ii</scp>) complexes of a new di-para-xylyldioxatetraazamacrocycle and cascade species with dicarboxylate anions: thermodynamics and structural properties
  作者：Sílvia Carvalho、Rita Delgado、Michael G. B. Drew、Vítor Félix

  DOI：10.1039/b700115k

  日期：——

  The new dioxatetraazamacrocycle (L1) was synthesized by a 2 + 2 condensation and characterized. Stability constants of its copper(II) complexes were determined by spectrophotometry in DMSO at 298.2 K in 0.10 mol dm−3 KClO4. Mainly dinuclear complexes are formed and the presence of mononuclear species is dependent on the counterion (Cl− or ClO4−). The association constants of the dinuclear copper(II) complexes with dicarboxylate anions [oxalate (oxa2−), malonate (mal2−), succinate (suc2−), and glutarate (glu2−)] were also determined by spectrophotometry at 298.2 K in DMSO, and it was found that values decrease with an increase of the alkyl chain between the carboxylate groups. X-Band EPR spectra of the dicopper(II) complexes and of their cascade species in frozen DMSO exhibit dipole–dipole coupling, and their simulation, together with their UV-vis spectra, showed that the copper centres of the complexes in solution had square pyramidal geometries though with different distortions. From the experimental data, it was also possible to predict the Cu⋯Cu distances, the minimum being found at 6.4 Å for the Cu2L1Cl4 complex and then successively this distance slightly increases when the chloride anions are replaced by dicarboxylate anions, from 6.6 Å for oxa2− to 7.8 Å for glu2−. The crystal structures of the dinuclear copper cascade species with oxa2− and suc2− were determined and showed one anion bridging both copper centres and Cu⋯Cu distances of 5.485(7) Å and 6.442(8) Å, respectively.

  新合成的二氧四氮大环化合物（L1）通过2 + 2冷凝反应合成并进行了表征。其铜(II)复合物的稳定常数在298.2 K、0.10 mol dm−3 K 的DMSO中通过光谱法确定。主要形成双核复合物，单核物种的存在取决于对离子（Cl−或ClO4−）。双核铜(II)复合物与二羧酸盐阴离子[草酸（oxa2−）、苹果酸（mal2−）、琥珀酸（suc2−）和戊二酸（glu2−）]的结合常数也在298.2 K的DMSO中通过光谱法确定，结果表明，值随着羧酸盐基团之间烷基链的增加而减小。冻存DMSO中双铜(II)复合物及其级联物种的X波段EPR光谱显示了偶极-偶极耦合，其模拟结果以及UV-vis光谱表明，复合物中的铜中心在溶液中具有方锥几何结构，但畸变不同。根据实验数据，还可以预测Cu⋯Cu距离，最小值为6.4 Å（Cu2L1Cl4复合物），然后随着氯离子被二羧酸盐阴离子取代，该距离略微增加，从oxa2−的6.6 Å到glu2−的7.8 Å。确定了含有oxa2−和suc2−的双核铜级联物种的晶体结构，显示一个阴离子桥接两个铜中心，Cu⋯Cu距离分别为5.485(7) Å和6.442(8) Å。
• Three Copper(II) Coordination Polymers Constructed by Both Rigid and Flexible Ligands
  作者：Rui-Feng Hu、Yao Kang、Jian Zhang、Zhao-Ji Li、Ye-Yan Qin、Yuan-Gen Yao

  DOI：10.1002/zaac.200500286

  日期：2005.11

  Three new Copper(II) polymers coordinated by both rigid and flexible ligands, [Cu(bpy)(C5H6O4)]n (1), [Cu(bpy)(C6H8O4)]n (2), and [Cu2(bpy)2(C6H8O4)2]n (3) (bpy = 4,4′-bipyridine), have been hydrothermally synthesized and structurally characterized. Complex 1 features a box-like bilayer motif of (4, 4) net. It crystallizes in triclinic space group with cell parameters: a = 8.1395(6) A, b = 9.43 12(8)

  由刚性和柔性配体协调的三种新型铜 (II) 聚合物 [Cu (bpy) (C5H6O4)] n (1)、[Cu (bpy) (C6H8O4)] n (2) 和 [Cu2 (bpy) 2 ( ) 2] n (3) (bpy = 4,4'-联吡啶)，已被水热合成和结构表征。复合体 1 具有 (4, 4) 网的盒状双层图案。它在具有晶胞参数的三斜空间群中结晶：a = 8.1395 (6) A, b = 9.43 12 (8) A, c = 10.5473 (8) A, α = 112.1830 (1) °, β = 92.423 (2) ° , γ = 104.752 (2) °, V = 716.31 (1) A3, Z = 2。配合物 2 在三斜空间群结晶，a = 8.8652 (4) A, b = 8.9429 (4) A, c = 10.6390 (4) ) A, α = 89
• Glutarate Hydroxylation by the Carbon Starvation-Induced Protein D: A Computational Study into the Stereo- and Regioselectivities of the Reaction
  作者：Sungho Bosco Han、Hafiz Saqib Ali、Sam P. de Visser

  DOI：10.1021/acs.inorgchem.0c03749

  日期：2021.4.5

  (S)-2-hydroxyglutarate, (R)-2-hydroxyglutarate, and 3-hydroxyglutarate. In agreement with experimental observation, the favorable product channel leads to pro-S C2–H hydrogen atom abstraction to form (S)-2-hydroxyglutarate. The reaction is stepwise with a hydrogen atom abstraction by an iron(IV)-oxo species followed by OH rebound from a radical intermediate. The work presented in this paper shows that despite the fact

  碳饥饿诱导的蛋白D（CsiD）是最近表征的铁（II）/α-酮戊二酸依赖性加氧酶，可激活以C 2位为底物的戊二酸分子，专门生产（S）-2-羟基戊二酸产物。CsiD的这种选择性羟基化反应是大肠杆菌中赖氨酸生物降解途径的重要组成部分; 然而，对于反应的细节和选择性的来源知之甚少。到目前为止，实验研究未能捕获和表征任何短寿命的催化循环中间体。由于也没有关于这种酶的计算研究报道，我们决定通过CsiD酶的铁（IV）-氧代模型研究谷氨酸活化的化学反应机理。在这项工作中，我们目前对CsiD的大型活性位点簇模型进行密度泛函理论研究，并研究高价铁（IV）-氧代导致（S）-2-羟基戊二酸（R）的戊二酸羟化途径。）-2-羟基戊二酸和3-羟基戊二酸。在与实验观察一致，有利于产品的通道通向亲小号Ç2- H氢原子抽象形成（S）-2-羟基戊二酸酯。该反应是逐步进行的，通过铁（IV）-氧代物质夺取氢原子，然后从自由基中间体
• Novel hexa-arm polyethylene glycol and its derivatives and the methods of preparation thereof
  申请人：SunBio Inc.

  公开号：US20040096507A1

  公开（公告）日：2004-05-20

  The present invention relates to novel hexa-arm polyethylene glycol (6-arm PEG) and its derivatives. The core of 6-arm PEG derivatives is sorbitol and the end groups can be derivatized into many different reactive functionalities that are useful in conjugating with many different targets. The present invention also provides a biodegradable polymeric hydrogel-forming composition comprising the 6-arm PEG and its derivatives, and methods of using such 6-arm PEG derivatives as surgical or biological implants or sealants.

  本发明涉及一种新型的六臂聚乙二醇（6-arm PEG）及其衍生物。6-arm PEG衍生物的核心是山梨醇，末端基团可以衍生成许多不同的反应性功能基团，这些基团在与许多不同的目标结合时非常有用。本发明还提供了一种可生物降解的聚合物水凝胶形成组合物，其中包括6-arm PEG及其衍生物，并且提供了使用这些6-arm PEG衍生物作为手术或生物植入物或密封剂的方法。
• Bruceolides
  申请人：Research Corporation

  公开号：US04350638A1

  公开（公告）日：1982-09-21

  There are provided two synthetic routes to the known potent anti-leukemic quassinoid bruceantin from the more readily available bruceoside-A and -B. Certain of the intermediate compounds produced in the synthetic sequence as well as bruceantin itself have been shown to possess anti-malarial properties.

  提供了两种合成路线，从更容易获得的bruceoside-A和-B合成已知的强效抗白血病的苦杏仁酮bruceantin。在合成过程中产生的某些中间化合物以及bruceantin本身已被证明具有抗疟疾的性质。