(2,3-dimethoxy-phenyl)-acetic acid-(2,3-dimethoxy-phenethylamide) | 796074-04-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (2,3-dimethoxy-phenyl)-acetic acid-(2,3-dimethoxy-phenethylamide)
• 英文别名: C-(2.3-Dimethoxy-phenyl)-N-(2.3-dimethoxy-phenaethyl)-acetamid；(2,3-Dimethoxy-phenyl)-essigsaeure-(2,3-dimethoxy-phenaethylamid)
• CAS: 796074-04-9
• 化学式: C₂₀H₂₅NO₅
• 分子量: 359.422
• InChiKey: GESGAGCVCWSURJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.62
• 重原子数：
  26.0
• 可旋转键数：
  9.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  66.02
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  (2,3-dimethoxy-phenyl)-acetic acid-(2,3-dimethoxy-phenethylamide) 在 五氯化磷 作用下， 反应 12.0h， 以8.86 mmol的产率得到3,4-二氢罂粟碱
  参考文献：
  名称：

  苄基异喹啉在大鼠平滑肌中诱导的钙进入的选择性抑制。

  摘要：

  为了确定使这些化合物具有非特异性作用（如罂粟碱）或抑制钙通过潜在操纵通道的活性的最低结构要求，研究了六个苄基异喹啉的松弛活性机制。所有生物碱均测试了全部或部分松弛的KCl去极化的大鼠子宫并抑制了催产素引起的节律性收缩。只有青霉素和月桂肌苷比催产素诱导的子宫收缩更能抑制K（+）引起的子宫收缩。在不含Ca（+）的培养基中，催产素或钒酸盐诱导的持续收缩通过除甘草酸和月桂糖苷以外的生物碱测试而得到缓解，这表明对细胞内钙的释放没有抑制作用。那些含有不饱和杂环的生物碱（罂粟碱，罂粟碱，

  DOI：

  10.1111/j.2042-7158.1992.tb03617.x
• 作为产物：
  描述：

  2,3-二甲氧基苯乙腈 在 氢氧化钾 、 萘烷 作用下， 生成 (2,3-dimethoxy-phenyl)-acetic acid-(2,3-dimethoxy-phenethylamide)
  参考文献：
  名称：

  A Fabric Denuder for Sampling Semi-Volatile Species

  摘要：

  A new style of diffusion denuder has been evaluated specifically for sampling HNO3. A coated fabric is used as the denuder substrate, which can be loaded directly into a standard filter holder. This approach allows direct denuder sampling with no additional capital costs over filter sampling and simplifies the coating and extraction process.Potential denuder materials and coatings were evaluated in the laboratory to test the removal efficiency. NaCl coatings were used to assess more than 20 materials for HNO3 collection efficiency. Particle retention, which would cause a denuder to have a positive bias for gas concentration measurements, was evaluated by ambient air sampling using particulate sulfate as the reference aerosol. Particle retention varied from 0 to 15%, depending on the denuder material tested. The best performing material showed an average particle retention of less than 3%.Denuder efficiency of four fabric materials was tested under ambient conditions to determine removal efficiency. The fabric denuder method was compared with a long path-length Fourier transform infrared (FTIR) spectrometer, a tunable diode laser absorption spectrometer (TDLAS), and a denuder difference sampler to independently measure HNO3. HNO3 collection efficiency was typically 90% for the denuders, whether coated with NaCl or not. For 10-L/min sampling rates with the fabric denuder, the square of the correlation coefficient with the FTIR spectrometer was 0.73, compared to 0.24 with the TDLAS.

  DOI：

  10.1080/10473289.2000.10464134

文献信息

• Comparison of Computer Simulations of Total Lung Deposition to Human Subject Data in Healthy Test Subjects
  作者：R.A. Segal、T.B. Martonen、C.S. Kim

  DOI：10.1080/10473289.2000.10464155

  日期：2000.7

  A mathematical model was used to predict the deposition fractions (DF) of PM within human lungs. Simulations using this computer model were previously validated with human subject data and were used as a control case. Human intersubject variation was accounted for by scaling the base lung morphology dimensions based on measured functional residual capacity (FRC) values. Simulations were performed for both controlled breathing (tidal volumes [V-tau] of 500 and 1000 mL, respiratory times [T] from 2 to 8 sec) and spontaneous breathing conditions. Particle sizes ranged from 1 to 5 mu m. The deposition predicted from the computer model compared favorably with the experimental data. Far example, when V-tau = 1000 mi, and T = 2 sec, the error was 1.5%. The errors were slightly higher for smaller tidal volumes. Because the computer model is deterministic (i.e., derived from first principles of physics), the model can be used to predict deposition fractions for a range of situations (i.e., for different ventilatory parameters and particle sizes) for which data are not available. Now that the model has been validated, it may be applied to risk assessment efforts to estimate the inhalation hazards of airborne pollutants.