ent-11,17β-dimethoxy-18α-(3,4,5-trimethoxy-benzoyloxy)-15β-yohimban-16α-carboxylic acid methyl ester; picrate | 49719-28-0

• 分子结构分类: 有机化合物 - 生物碱及其衍生物 - 育亨宾生物碱
• 英文名称: ent-11,17β-dimethoxy-18α-(3,4,5-trimethoxy-benzoyloxy)-15β-yohimban-16α-carboxylic acid methyl ester; picrate
• 英文别名: ent-11,17β-Dimethoxy-18α-(3,4,5-trimethoxy-benzoyloxy)-15β-yohimban-16α-carbonsaeure-methylester; Picrat
• CAS: 49719-28-0
• 化学式: C₆H₃N₃O₇*C₃₃H₄₀N₂O₉
• 分子量: 837.794
• InChiKey: UILLVQRLRPRHDL-BQTSRIDJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.29
• 重原子数：
  60.0
• 可旋转键数：
  11.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  267.43
• 氢给体数：
  2.0
• 氢受体数：
  17.0

反应信息

• 作为产物：
  描述：

  利血平 、 苦味酸 以 甲醇 为溶剂， 反应 0.33h， 生成 ent-11,17β-dimethoxy-18α-(3,4,5-trimethoxy-benzoyloxy)-15β-yohimban-16α-carboxylic acid methyl ester; picrate
  参考文献：
  名称：

  Spectroscopic investigations of the charge-transfer interaction between the drug reserpine and different acceptors: Towards understanding of drug–receptor mechanism

  摘要：

  The study of the charge-transfer interaction of the drugs may be useful in understanding the drug-receptor interactions and the mechanism of drug action. Structural and thermal stability of charge-transfer (CT) complexes formed between the drug reserpine (Res) as a donor and quinol (QL), picric acid (PA), tetracyanoquinodimethane (TCNQ) or dichlorodicyanobenzoquinone (DDQ) as acceptors were reported. Elemental analysis, electronic absorption, spectrophotometric titration, IR, Raman, H-1 NMR and X-ray powder diffraction (XRD) were used to characterize the new products. The thermal stability of the synthesized CT complexes was investigated using thermogravimetric (TG) analyses, and the morphology and particle size of these complexes were obtained from scanning electron microscopy (SEM). The stoichiometry of the complexes (donor:acceptor molar ratio) was determined to be 1:1 for all complexes. Accordingly the formed CT complexes could be formulated as [(Res)(QL)], [(Res)(PA)], [(Res)(TCNQ)] and [(Res)(DDQ)]. It was found that the obtained CT complexes are nanoscale, semi-crystalline particles, thermally stable and formed through spontaneous reaction. The results obtained herein are satisfactory for estimation of drug Res in the pharmaceutical form. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2013.06.046