benzoic semduramicin anhydride | 1557018-27-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: benzoic semduramicin anhydride
• CAS: 1557018-27-5
• 化学式: C₅₂H₈₀O₁₇
• 分子量: 977.197
• InChiKey: WTDWVSOLUGPRKG-SWOKUOKCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.34
• 重原子数：
  69.0
• 可旋转键数：
  12.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.85
• 拓扑面积：
  216.59
• 氢给体数：
  4.0
• 氢受体数：
  17.0

反应信息

• 作为反应物：
  描述：

  benzoic semduramicin anhydride 在 sodium perchlorate 作用下， 以 乙腈 为溶剂， 生成
  参考文献：
  名称：

  2D NMR, FT-IR, ESI MS studies and DFT, PM5 semiempirical calculations of new benzoic semduramicin anhydride and their complexes with selected monovalent cations

  摘要：

  A new benzoic semduramicin anhydride (SemBz) was obtained. The new compound and its ability to form complexes with monovalent cations was studied by the ESI mass spectrometry, DFT, 2D NMR and FT-IR spectroscopic methods. The FT-IR spectra indicate that the K+ cation in SemBz complex is localised. However, Li+ and Na+ cations in SemBz complexes undergoes fast fluctuations between oxygen atoms inside the cavity of the molecule. These observations were compared to the behavior of semduramicin salts with these cations. The structures of all salts and complexes obtained were calculated by the PM5 semiempirical method. All results are in agreement with the spectroscopic data and allow visualisation of SemBz structure and its complexes with monovalent cations. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2013.12.021
• 作为产物：
  描述：

  苯甲酰氯 、 semduramicin sodium salt 以 四氢呋喃 为溶剂， 反应 25.0h， 以82%的产率得到benzoic semduramicin anhydride
  参考文献：
  名称：

  2D NMR, FT-IR, ESI MS studies and DFT, PM5 semiempirical calculations of new benzoic semduramicin anhydride and their complexes with selected monovalent cations

  摘要：

  A new benzoic semduramicin anhydride (SemBz) was obtained. The new compound and its ability to form complexes with monovalent cations was studied by the ESI mass spectrometry, DFT, 2D NMR and FT-IR spectroscopic methods. The FT-IR spectra indicate that the K+ cation in SemBz complex is localised. However, Li+ and Na+ cations in SemBz complexes undergoes fast fluctuations between oxygen atoms inside the cavity of the molecule. These observations were compared to the behavior of semduramicin salts with these cations. The structures of all salts and complexes obtained were calculated by the PM5 semiempirical method. All results are in agreement with the spectroscopic data and allow visualisation of SemBz structure and its complexes with monovalent cations. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2013.12.021