fac-[RuII(CO)3Cl2(1,3-thiazole)] | 923013-24-5

• 英文名称: fac-[RuII(CO)3Cl2(1,3-thiazole)]
• 英文别名: fac-[Ru^II(CO)₃Cl₂(1,3-thiazole)]；fac-[Ru^II(CO)₃Cl₂(THZ)]；fac-[Ru(CO)3Cl2(thiazole)]；fac-[Ru(CO)₃Cl₂(1,3-thiazole)]；fac-[Ru(CO)₃Cl₂(THZ)]
• CAS: 923013-24-5
• 化学式: C₆H₃Cl₂NO₃RuS
• 分子量: 341.137
• InChiKey: BJPVUURHPALOQU-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：

  guanosine 5'-monophosphate disodium 、 fac-[RuII(CO)3Cl2(1,3-thiazole)] 以 水 为溶剂， 以30%的产率得到fac-[Ru(CO)3(OH)(thiazole)(guanosine 5'-monophosphate)]*6H2O
  参考文献：
  名称：

  fac-{Ru(CO)₃}²⁺-Core Complexes and Design of Metal-Based Drugs. Synthesis, Structure, and Reactivity of Ru−Thiazole Derivative with Serum Proteins and Absorption−Release Studies with Acryloyl and Silica Hydrogels as Carriers in Physiological Media

  摘要：

  The reaction of [Ru-2(CO)(6)Cl-4], 1, with excess THZ (1,3-thiazole) in absolute ethanol at 55 degrees C produces fac-[Ru(CO)(3)Cl-2(THZ)], 2, in high yield. [Ru(CO)(2)Cl-2(THZ)(2)], 3, is formed at higher temperature (ca 70 degrees C) and higher concentration of THZ. The X-ray structures of the new compounds have been determined, and density functional studies performed at the hybrid B3LYP/(Lanl2DZ, Ru; 6-311+G**, CHClNOS) level allowed the estimation of the structures of several conformers as well as that of their relative total electronic energies. Compound 2 is soluble (slowly) in aqueous media, where it reacts with the transport proteins bovine serum albumin (BSA) and human apotransferrin (HTF), and at a lower extent with calf thymus DNA (CT-DNA) and with guanosine-5'-monophosphate (GMP). The complex molecule is adsorbed by certain synthetic acryloyl polymers that have terminal carboxylate functions and is embedded in silica gels when these latter are prepared in the presence of a solution of 2. Ruthenium species are slowly released from the loaded gels into physiological solutions at pH 7.4. The reactivity of 2 with biomolecules and synthetic hydrogels makes it a compound of interest for anticancer and antimetastases tests.

  DOI：

  10.1021/ic060755s
• 作为产物：
  描述：

  噻唑 、 dichlorotricarbonylruthenium(II) dimer 以 乙醇 为溶剂， 生成 fac-[RuII(CO)3Cl2(1,3-thiazole)]
  参考文献：
  名称：

  在生物学相关条件下对fac- [Ru（CO）3 ] 2 +片段化学的新见解：[Ru（CO）3 Cl 2（1,3-噻唑）]的CO释放活性和X射线溶菌酶加合物的晶体结构

  摘要：

  通式为fac- [Ru（CO）3 L 3 ] 2 +的配合物，即CORM-2和CORM-3，已成功用作实验性CO释放分子（CO-RMs），但它们的作用和传递机制一氧化碳仍不清楚。现在，使用LC-MS，FTIR和UV-vis研究了表征良好的复合物[Ru（CO）3 Cl 2（1,3-噻唑）]（1）作为同一族复合物的潜在模型CO-RM光谱学，以及X射线晶体学。[Ru（CO）3 Cl 2的化学（1,3-噻唑）]与CORM-3非常相似：在全血中长时间孵育后，它仅向PBS7.4溶液的顶部空间释放残留量的CO，并产生少量的COHb。1也与溶菌酶反应形成Ru加合物。溶菌酶-Ru加合物的晶体学模型仅显示了单羰基Ru物种。发现[Ru（H 2 O）4（CO）]与蛋白质表面的组氨酸（His15）和两个天冬氨酸（Asp18和Asp119）共价结合。CO释放1和CORM-3的沉默，并迅速形成蛋白质-Ru（CO）x（H

  DOI：

  10.1016/j.jinorgbio.2012.06.018