5β,17βH-pregn-20-yne-3β,17-diol | 1235-99-0

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: 5β,17βH-pregn-20-yne-3β,17-diol
• 英文别名: 5β,17βH-Pregn-20-in-3β,17-diol；5β,17βH-Pregnin-(20)-diol-(3β,17)；17α-Aethinyl-5β-androstandiol-(3β,17β)；(10S)-3c,17c-Dihydroxy-10r,13c-dimethyl-17t-aethinyl-(5cH,8cH,9tH,14tH)-hexadecahydro-1H-cyclopenta[a]phenanthren；3β,17β-Dihydroxy-10,13-dimethyl-17α-aethinyl-5β-gonan；(3S,5R,8R,9S,10S,13S,14S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
• CAS: 1235-99-0
• 化学式: C₂₁H₃₂O₂
• 分子量: 316.484
• InChiKey: CKAXZOYFIHQCBN-GNPNMZQZSA-N

物化性质

• 熔点：
  260-262 °C(Solv: methanol (67-56-1); water (7732-18-5))
• 沸点：
  430.1±18.0 °C(Predicted)
• 密度：
  1.11±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  23
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  40.5
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  5β,17βH-pregn-20-yne-3β,17-diol 在 吡啶 、 三氟化硼乙醚 、 乙酸酐 、 溶剂黄146 、 mercury(II) oxide 作用下， 生成 3β,17-diacetoxy-5β.17βH-pregnanone-(20)
  参考文献：
  名称：

  Narrative Discourse and Theory of Mind Development

  摘要：

  The authors examined experimentally whether exposure to social discourse about concepts related to mental states could promote changes in children's theory of mind understanding. In 2 studies, 3- to 4-year-old children were assigned to either a training or a no training control condition. All children were administered several theory of mind measures at pretest and 2 posttests. Training was not effective in improving performance in Study 1 (n = 37); but in Study 2 (n = 54), modifications of the training procedure led to significant improvements on measures of false belief and deception from pretest to 1st posttest. The findings support the influence of social discourse on children's theory of mind development.

  DOI：

  10.1080/00221320209598686
• 作为产物：
  描述：

  乙炔 、 alkaline earth salt of/the/ methylsulfuric acid 在 乙醚 、 potassium 2-methylbutan-2-olate 、 苯 作用下， 生成 5β,17βH-pregn-20-yne-3β,17-diol
  参考文献：
  名称：

  Narrative Discourse and Theory of Mind Development

  摘要：

  The authors examined experimentally whether exposure to social discourse about concepts related to mental states could promote changes in children's theory of mind understanding. In 2 studies, 3- to 4-year-old children were assigned to either a training or a no training control condition. All children were administered several theory of mind measures at pretest and 2 posttests. Training was not effective in improving performance in Study 1 (n = 37); but in Study 2 (n = 54), modifications of the training procedure led to significant improvements on measures of false belief and deception from pretest to 1st posttest. The findings support the influence of social discourse on children's theory of mind development.

  DOI：

  10.1080/00221320209598686

文献信息

• Steroidal Molecular Rotors with 1,4-Diethynylphenylene Rotators: Experimental and Theoretical Investigations Toward Seeking Efficient Properties
  作者：Karolina Olszewska、Izabella Jastrzebska、Andrzej Łapiński、Marcin Górecki、Rosa Santillan、Norberto Farfán、Tomasz Runka

  DOI：10.1021/acs.jpcb.0c06464

  日期：2020.10.29

  Properly designed molecular rotors with sizable stators and a fast-moving rotator could provide efficient building blocks for amphidynamic crystals. Herein, we report the synthesis of steroidal compounds 1, 2, and 3 and their deuterated analogues 1D, 2D, and 3D envisioned to work as molecular rotors. The obtained compounds were characterized by attenuated total reflection-infrared, Raman, and circular

  设计合理的分子转子，具有可观的定子和快速移动的转子，可以为两性晶体提供有效的构建单元。在本文中，我们报道了甾族化合物的合成1，2，和3和它们的氘化类似物1D，2D，和三维设想用作分子转子。通过衰减的全反射红外，拉曼光谱和圆二色性（CD）光谱测量来表征获得的化合物。光谱的解释得到了使用密度泛函理论方法的理论计算的支持。对最具特征性谱带的分析证实了所研究转子的不同分子动力学。角度相关的偏振拉曼光谱显示了一些样品的结晶度。化合物1-3及其相关的氘代类似物1D-3D的电子CD（ECD）光谱完全一样 随着温度降低，能带强度的增加表明平衡已转移到热力学最稳定的构象异构体上。将化合物3在理论TDFFT水平上模拟的ECD光谱与实验结果进行了比较。事实证明，扭角为+ 50°的锥度3a与实验结果具有最佳的吻合度。构象异构体3a及其氘代类似物3Da的模拟振动CD和IR光谱也与实验结果显示出良好的一致性。在光我们