N,N'-((1R,2R)-1,2-diphenylethane-1,2-diyl)dinicotinamide | 159572-04-0

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 直链 1,3-二芳基丙烷
• 英文名称: N,N'-((1R,2R)-1,2-diphenylethane-1,2-diyl)dinicotinamide
• CAS: 159572-04-0
• 化学式: C₂₆H₂₂N₄O₂
• 分子量: 422.486
• InChiKey: KRPZEIVOBHVNML-DNQXCXABSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.12
• 重原子数：
  32.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  83.98
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  N,N'-((1R,2R)-1,2-diphenylethane-1,2-diyl)dinicotinamide 在 sodium dithionite 、 sodium carbonate 作用下， 以 甲醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 生成 (16R,17R)-16,17-diphenyl-1,9,15,18-tetrazatetracyclo[18.3.1.13,7.19,13]hexacosa-3(26),4,6,10,13(25),20(24),22-heptaene-14,19-dione
  参考文献：
  名称：

  Zinc meso-tetraphenylporphyrin as shift reagent for NADH-models

  摘要：

  By the use of zinc meso-tetraphenylporphyrin as a shift reagent the conformations of two new NADH-models have been determined. Induced H-1-NMR shifts up to five ppm have been observed. The conformations determined in this study are consistent with theoretical calculations and NOE-measurements. It has been proven that zinc, which is a co-catalyst in the reduction of activated carbonyl compounds with NADH-models, coordinates to the oxygen of the amide groups in two of our model compounds.

  DOI：

  10.1016/s0040-4020(01)85304-7
• 作为产物：
  描述：

  (1R,2R)-1,2-二苯基乙二胺 、 氯化烟碱盐酸盐 在 吡啶 作用下， 反应 16.0h， 以80%的产率得到N,N'-((1R,2R)-1,2-diphenylethane-1,2-diyl)dinicotinamide
  参考文献：
  名称：

  Zinc meso-tetraphenylporphyrin as shift reagent for NADH-models

  摘要：

  By the use of zinc meso-tetraphenylporphyrin as a shift reagent the conformations of two new NADH-models have been determined. Induced H-1-NMR shifts up to five ppm have been observed. The conformations determined in this study are consistent with theoretical calculations and NOE-measurements. It has been proven that zinc, which is a co-catalyst in the reduction of activated carbonyl compounds with NADH-models, coordinates to the oxygen of the amide groups in two of our model compounds.

  DOI：

  10.1016/s0040-4020(01)85304-7