生度米星 | 113378-31-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 生度米星
• 英文名称: semduramicin
• 英文别名: 2-[(2R,3S,4S,5R,6S)-2,4-dihydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxyoxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-5-methoxy-3-methyloxan-2-yl]acetic acid
• CAS: 113378-31-7
• 化学式: C₄₅H₇₆O₁₆
• 分子量: 873.089
• InChiKey: WINSLRIENGBHSH-ASZYJFLUSA-N

物化性质

• 沸点：
  921.3±65.0 °C(Predicted)
• 密度：
  1.27±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  61
• 可旋转键数：
  11
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.98
• 拓扑面积：
  211
• 氢给体数：
  5
• 氢受体数：
  16

制备方法与用途

用途：抗球虫药

反应信息

• 作为反应物：
  描述：

  生度米星 在 sodium perchlorate 、 lithium perchlorate 作用下， 以 四氢呋喃 、 乙腈 为溶剂， 反应 25.0h， 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

文献信息

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

  DOI：10.1016/j.molstruc.2013.12.021

  日期：2014.2

  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.