1,9-Di-imidazol-1-yl-nonane-1,9-dione | 122236-59-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1,9-Di-imidazol-1-yl-nonane-1,9-dione
• 英文别名: 1,9-di(imidazol-1-yl)nonane-1,9-dione
• CAS: 122236-59-3
• 化学式: C₁₅H₂₀N₄O₂
• 分子量: 288.349
• InChiKey: UALXVSUZWQJLHM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.79
• 重原子数：
  21.0
• 可旋转键数：
  8.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  69.78
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  1,9-Di-imidazol-1-yl-nonane-1,9-dione 在 羟胺 作用下， 以 甲醇 为溶剂， 反应 0.5h， 生成 壬二氧肟酸
  参考文献：
  名称：

  Conformational behaviour of hydroxamic acids: ab initio and structural studies

  摘要：

  The conformational behaviour of a series of monohydroxamic acids, p-RC(6)H(4)CONR'OH (R = Me, R' = H, Me; R = MeO, R' = H, Me; R = NO2, R' = H), and a series of dihydroxamic acids, (CH2)(n)(CONR'OH)(2) (n = 3-8, 10, R' = H and n = 7, R' = Me), in methanol, DMSO and chloroform and in the solid state has been examined using IR and NMR spectroscopy, X-Ray crystal structure determinations of p-MeC(6)H(4)CONMeOH and the monohydrate of glutarodihydroxamic acid (n = 3) together with ab initio molecular orbital calculations for several hydrated and unhydrated hydroxamic acids have been performed. Hydrogen bonding effects are shown to be important in both the solid state and solution, The cis(Z) conformation of the hydroxamate group(s) (CONHOH) is preferentially stabilized by hydrogen bonding with water molecules.

  DOI：

  10.1039/p29960002673
• 作为产物：
  描述：

  壬二酸 、 N,N'-羰基二咪唑 以 四氢呋喃 为溶剂， 生成 1,9-Di-imidazol-1-yl-nonane-1,9-dione
  参考文献：
  名称：

  Conformational behaviour of hydroxamic acids: ab initio and structural studies

  摘要：

  The conformational behaviour of a series of monohydroxamic acids, p-RC(6)H(4)CONR'OH (R = Me, R' = H, Me; R = MeO, R' = H, Me; R = NO2, R' = H), and a series of dihydroxamic acids, (CH2)(n)(CONR'OH)(2) (n = 3-8, 10, R' = H and n = 7, R' = Me), in methanol, DMSO and chloroform and in the solid state has been examined using IR and NMR spectroscopy, X-Ray crystal structure determinations of p-MeC(6)H(4)CONMeOH and the monohydrate of glutarodihydroxamic acid (n = 3) together with ab initio molecular orbital calculations for several hydrated and unhydrated hydroxamic acids have been performed. Hydrogen bonding effects are shown to be important in both the solid state and solution, The cis(Z) conformation of the hydroxamate group(s) (CONHOH) is preferentially stabilized by hydrogen bonding with water molecules.

  DOI：

  10.1039/p29960002673

文献信息

• Interstrand DNA cross-linking with dimers of the spirocyclopropyl alkylating moiety of CC-1065
  作者：Mark A. Mitchell、Paul D. Johnson、Marta G. Williams、Paul A. Aristoff

  DOI：10.1021/ja00198a068

  日期：1989.8
• Brown, D. A.; Geraty, R. A.; Glennon, J. D., Synthetic Communications, 1985, vol. 15, # 13, p. 1159 - 1164
  作者：Brown, D. A.、Geraty, R. A.、Glennon, J. D.、Choileain, N. Ni

  DOI：——

  日期：——
• MITCHELL, MARK A.;JOHNSON, PAUL D.;WILLIAMS, MARTA G.;ARISTOFF, PAUL A., J. AMER. CHEM. SOC., 111,(1989) N6, C. 6428-6429
  作者：MITCHELL, MARK A.、JOHNSON, PAUL D.、WILLIAMS, MARTA G.、ARISTOFF, PAUL A.

  DOI：——

  日期：——