oxo bis-(quinoline 2-carboxylato) vanadium (IV) hydrate | 443923-98-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: oxo bis-(quinoline 2-carboxylato) vanadium (IV) hydrate
• CAS: 443923-98-6；62669-31-2；19633-10-4
• 化学式: C₂₀H₁₄N₂O₆V
• 分子量: 429.282
• InChiKey: SOSPXFOOANOTOZ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为反应物：
  描述：

  oxo bis-(quinoline 2-carboxylato) vanadium (IV) hydrate 以 neat (no solvent) 为溶剂， 生成 oxo bis-(quinoline-2-carboxylato) vanadium (IV)
  参考文献：
  名称：

  Dutta, R. L.; Lahiry, S., Journal of the Indian Chemical Society, 1961, vol. 38, p. 1001 - 1014

  摘要：

  DOI：
• 作为产物：
  描述：

  喹哪啶酸 在 NH₄ vanadate 作用下， 以 甲醇 、 水 为溶剂， 生成 oxo bis-(quinoline 2-carboxylato) vanadium (IV) hydrate
  参考文献：
  名称：

  Dutta, R. L.; Lahiry, S., Journal of the Indian Chemical Society, 1961, vol. 38, p. 1001 - 1014

  摘要：

  DOI：

文献信息

• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: V: MVol.B2, 202, page 801 - 803
  作者：

  DOI：——

  日期：——
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: V: MVol.B2, 170, page 729 - 731
  作者：

  DOI：——

  日期：——
• Dutta, R. L.; Lahiry, S., Science and culture, 1960, vol. 26, p. 139 - 140
  作者：Dutta, R. L.、Lahiry, S.

  DOI：——

  日期：——
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: V: MVol.A2, 93, page 542 - 544
  作者：

  DOI：——

  日期：——
• Complex Formation in Aqueous Solution and in the Solid State of the Potent Insulin-Enhancing V^IVO²⁺ Compounds Formed by Picolinate and Quinolinate Derivatives
  作者：Elzbieta Lodyga-Chruscinska、Giovanni Micera、Eugenio Garribba

  DOI：10.1021/ic101475x

  日期：2011.2.7

  The complexation of (VO2+)-O-IV ion with 10 picolinate and quinolinate derivatives, provided with the donor set (N, COO-), was studied in aqueous solution and in the solid state through the combined application of potentiometric (pH-titrations), spectroscopic (EPR, UV/vis and IR spectroscopy), and computational (density functional theory (DFT) calculations) methods. Such derivatives, that form potent insulin-enhancing (VO2+)-O-IV compounds, are picolinic (picH), 6-methylpicolinic (6-mepicH), 3-methylpicolinic (3-mepicH), 5-butylpicolinic or fusaric (fusarH), 6-methyl-2,3-pyridindicarboxylic (6-me-2,3-pdcH(2)), 2-pyridylacetic (2-pyacH), 2-quinolinecarboxylic or quinaldic (quinH), 4-hydroxyquinoline-2-carboxylic or kynurenic (kynurH), 1-isoquinolinecarboxylic (1-iqcH) and 3-isoquinolinecarboxylic (3-iqcH) acid. On the basis of the potentiometric, spectroscopic, and DFT results, they were divided into the classes A, B, and C. The ligands belonging to class A (3-mepicH, 1-iqcH, 2-pyacH) form square pyramidal complexes in aqueous solution and in the solid state, and those belonging to class B (picH, fusarH, 3-iqcH) form cis-octahedral species, in which the two ligands adopt an (equatorial-equatorial) and an (equatorial-axial) arrangement and one water molecule occupies an equatorial site in cis position with respect to the V=O bond. Class C ligands (6-mepicH, 6-me-2,3-pdcH(2), quinH, kynurH) yield bis chelated species, that in water are in equilibrium between the square pyramidal and trans-octahedral form, where both the ligand molecules adopt an (equatorial-equatorial) arrangement and one water is in trans position with respect to the V=O group. The trans-octahedral compounds are characterized by an anomalous electron paramagnetic resonance (EPR) response, with A(z) value being reduced by about 10% with respect to the prediction of the "additivity rule". DFT methods allow to calculate the structure, V-51 hyperfine coupling constant (A(z)), the stretching frequency of V=O bond (nu(V=O)), the relative stability in aqueous solution, and the electronic structure and molecular orbital composition of bis chelated complexes. The results were used to explain the biotransformation of these potent insulin-enhancing compounds in blood serum.