[Ru(NO)Cl3(H2O)2] | 1074761-98-0

• 英文名称: [Ru(NO)Cl3(H2O)2]
• CAS: 1074761-98-0；1074761-99-1；1074762-00-7；34416-98-3
• 化学式: Cl₃H₄NO₃Ru
• 分子量: 273.466
• InChiKey: OSZZCHQVXJGTJD-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
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• 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：

  甘氨酰-甘氨酰-甘氨酸 、 [Ru(NO)Cl3(H2O)2] 以 水 为溶剂， 生成 Na2[Ru(NO)Cl3(gly-gly-gly-H)]
  参考文献：
  名称：

  Coordination of Ru(NO)Cl3 to the tripeptides glyglygly and glyglyhis: N-terminal amine–amide and C-terminal imidazole–amide functionalities in bidentate chelation

  摘要：

  [RuCl3(NO)(H2O)(2)] (1) reacts with triglycine (gly-gly-gly) (***) and digtycylhistidine (gly-gly-his) (***) (*** symbols represent formulas of the peptides for the monoanion deprotonated at the carboxylate: (giy-gly-gly-H) or (gly-gly-his-H) represents ligands of one deprotonated amide, and (gly-gly-gly-2H) with two deprotonated amides) to form several complexes of the {Ru-II(NO+)}(6) chromophore. Only coordination from the terminal amino group of (gly-gly-gly) occurs below pH similar to 5. After heating 15h at 55 degreesC, pH 8.22, coordination through the terminal amine and adjacent ionized amido group as [Ru(NO)Cl-3(gly-gly-gly-H)](2-) (2) is detected by H-1 NMR with the appearance of one 'AB' quartet for the CH2 adjacent to the N-terminus. The NO stretching frequency suggests chelated Na-2[Ru(NO)Cl-3(gly-gly-gly-H)] (v(NO) = 1877 cm(-1)). Removal of 3Cl(-) by treatment with 3Ag(CF3CO2) at pH 7.6 allowed formation of the more chelated [Ru(NO)(H2O)(2)(gly-gly-gly-2H)] in approximately 56% yield, but the equilibrium could not be shifted Fully to this two-amide bound chelate. apparently due to competitive hydrolysis or increased lability of the [Ru(NO)(H2O)(3)](3+) center. The species that have been detected for gly-gly-his complexes (3) strongly depend upon the pH of the preparation. One main species and three lesser ones, in abundances of approximately 70, 20, and 10%, are produced in 3 h (55 degreesC) at pH 5.2. The major isomer is coordinated only via the imidazole side chain. Approximately 20% adopts the C-terminal imidazole plus the adjacent amide chelation. distributed between two diastereomers with the terminal carboxylate placed above or below the RuN2Cl2 plane in nearly equal amounts. Another 10% adopts the N-terminal amine plus amide chelation of the kind discussed for gly-gly-gly. The v(NO) value of 1871 cm (-1) of the main imidazole-only coordinated product matches that observed for the 1:1 [RuCl3(NO)(imidazole)(H2O)] complex. The dissociation of the imidazole-bound species occurs when the pH is raised above 8. The distribution of species and the nearly equal amounts of the diastereomers have been supported by MMFF94 and SYBYL molecular mechanics structural energy minimization calculations. [Ni-II(gly-gly-gly-2H)](2+) and [Pd-II(gly-gly-gly-2H)Cl](2-) were examined by NMR methods for comparison. The presence or absence of the coordinated carboxylate was readily established by C-k13 NMR spectroscopy via a carboxylate chemical shift near 187 ppm for Ni-II and 173 ppm for {Ru(NO)}(6) or Pd-II. (C) 2000 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0020-1693(00)00309-1

文献信息

• Different isomers of [RuII(NO+)(hedta)(H2O)] prepared from Ru(NO)Cl3 via chelation by hedta3− than by NO2− addition to [Ru(H2O)(hedta)]−
  作者：Ya Chen、Rex E Shepherd

  DOI：10.1016/s0020-1693(02)01199-4

  日期：2003.1

  -polar [Ru II (NO + )(hedta)] isomer by a displacement of one glycinato donor by X=H 2 O or Cl − , either trans ( 2b ) or cis ( 2a ) to NO + . Both isomer products ( 2a , 2b ) have υ NO =1882 cm −1 , indicative of rather similar oxygen donors trans to NO + . Complex 2a (66%) has the NO + group cis to in-plane X=H 2 O or Cl − and the two N donors of hedta 3− . Complex 2a also has one axial glycinato chelate

  摘要在[Ru II（H 2 O）（hedta）]-上进行NO 2-取代，然后进行酸化，几乎仅形成顺-赤道的[Ru II（NO +）（hedta）]异构体（1a）（υNO = 1846厘米-1）。但是，预先形成的钌亚硝酰基络合物Ru（NO）Cl 3（H 2 O）2与hedta 3-（pH〜3.0，1.5 h，〜80°C）的反应产生了两种不同的产物（2a， 2b）。配合物2a和2b [Ru（NO）（hedta）X]的结构源自能量上不利得多的顺式[Ru II（NO +）（hedta）]异构体，该异构体是由一个甘氨酸供体取代了。 X = H 2 O或Cl-，反式（2b）或顺式（2a）转化为NO +。两种异构体产物（2a，2b）的u NO均为1882 cm -1，表明相当相似的氧供体转化为NO +。配合物2a（66％）的NO +基团在平面X = H 2 O或Cl-内具有顺式，且有两个N主体hedta