2-Methyl-1-cyan-penten-(1)-dicarbonsaeure-(1,5)-diaethylester | 60547-18-4

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 2-Methyl-1-cyan-penten-(1)-dicarbonsaeure-(1,5)-diaethylester
• 英文别名: Diethyl-2-cyano-3-methyl-Δ²-pimelat；2-cyano-3-methyl-hept-2-enedioic acid diethyl ester；2-Cyan-3-methyl-hept-2-endisaeure-diaethylester；Diethyl 2-cyano-3-methylhept-2-enedioate；diethyl 2-cyano-3-methylhept-2-enedioate
• CAS: 60547-18-4
• 化学式: C₁₃H₁₉NO₄
• 分子量: 253.298
• InChiKey: SXYIQQLOVWTVJW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  18
• 可旋转键数：
  9
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  76.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-Methyl-1-cyan-penten-(1)-dicarbonsaeure-(1,5)-diaethylester 在 盐酸 、 乙醇 、 硫酸 、 sodium 、 氢化钾 作用下， 以 乙醚 为溶剂， 生成 2,6-dimethyl-heptane-1,2,5-tricarboxylic acid
  参考文献：
  名称：

  Mukherji,D.N., Journal of the Indian Chemical Society, 1963, vol. 40, # 5, p. 405 - 406

  摘要：

  DOI：
• 作为产物：
  描述：

  4-乙酰基丁酸乙酯 、 氰乙酸乙酯 在 ammonium acetate 作用下， 以 溶剂黄146 、 苯 为溶剂， 生成 2-Methyl-1-cyan-penten-(1)-dicarbonsaeure-(1,5)-diaethylester
  参考文献：
  名称：

  Venkateswaran,R.V. et al., Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1976, vol. 14B, p. 243 - 248

  摘要：

  DOI：

文献信息

• Nasipuri,D.; Guha,M., Journal of the Indian Chemical Society, 1964, vol. 41, # 4, p. 243 - 250
  作者：Nasipuri,D.、Guha,M.

  DOI：——

  日期：——
• Venkateswaran,R.V. et al., Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1976, vol. 14B, p. 243 - 248
  作者：Venkateswaran,R.V. et al.

  DOI：——

  日期：——
• Mukherji,D.N., Journal of the Indian Chemical Society, 1963, vol. 40, # 5, p. 405 - 406
  作者：Mukherji,D.N.

  DOI：——

  日期：——
• The Mo−OH proton of the low-pH form of sulfite oxidase: Comparison of the hyperfine interactions obtained from pulsed ENDOR, CW-EPR and ESEEM measurements
  作者：A. V. Astashkin、A. M. Raitsimring、C. Feng、J. L. Johnson、K. V. Rajagopalan、J. H. Enemark

  DOI：10.1007/bf03166122

  日期：2002.9

  Pulsed electron nuclear double resonance (ENDOR) spectra have been obtained for the exchangeable Mo-OH proton of the low-pH form of native chicken liver sulfite oxidase (SO) and recombinant human SO for the first time. The spectra of the two enzymes are very similar, indicating a similar binding geometry of the hydroxyl ligand to the Mo center. The isotropic hyperfine interaction (hfi) constant for the proton of the OH ligand in both enzymes is about 26 MHz. The anisotropic components of the hfi obtained from the pulsed ENDOR spectra are about 1.6-1.8 times larger than those obtained by continuous-wave electron paramagnetic resonance and electron spin echo envelope modulation. These hfi differences are explained by a rotational disorder of the Mo-OH group. A similar rotational disorder of the coordinated exchangeable ligand has been found previously for the high-pH and phosphate-inhibited forms of SO.