Cholestan-3-one, 6-hydroxy-, (5b,6b)- | 38405-97-9

• 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: Cholestan-3-one, 6-hydroxy-, (5b,6b)-
• 英文别名: 6β-hydroxy-5β-cholestan-3-one；6β-Hydroxy-5β-cholestan-3-on
• CAS: 38405-97-9
• 化学式: C₂₇H₄₆O₂
• 分子量: 402.661
• InChiKey: OVKUMALGEJVNRI-LSOVEPOESA-N

物化性质

• 沸点：
  501.3±33.0 °C(Predicted)
• 密度：
  1.000±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.65
• 重原子数：
  29.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.96
• 拓扑面积：
  37.3
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  Cholestan-3-one, 6-hydroxy-, (5b,6b)- 在 jones reagent 作用下， 以 丙酮 为溶剂， 反应 0.08h， 以89%的产率得到5β-Cholestane-3,6-dione
  参考文献：
  名称：

  Simple NMR Determination of 5α/5β Configuration of 3-Oxosteroids

  摘要：

  提出了一种简单的方法，基于低频1H NMR光谱来区分3-氧甾体的5α-和5β-异构体。通过比较完全分配的5α-和5β-异构体的光谱，得出了额外的1H和13C NMR特征。评估了在类固醇骨架不同位置进行取代对一系列为此目的准备的异构体3-氧甾体的影响。

  DOI：

  10.1135/cccc20011529
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 乙醇 、 钯 作用下， 生成 Cholestan-3-one, 6-hydroxy-, (5b,6b)-
  参考文献：
  名称：

  Spatial Variability of Different Fractions of Particulate Matter within an Urban Environment and between Urban and Rural Sites

  摘要：

  The spatial variability of different fractions of particulate matter (PM) was investigated in the city of Basel, Switzerland, based on measurements performed throughout 1997 with a mobile monitoring station at six sites and permanently recorded measurements from a fixed site. Additionally, PM10 measurements from the following year, which were concurrently recorded at two urban and two rural sites, were compared. Generally, the spatial variability of PM4, PM10, and total suspended particulates (TSP) within this Swiss urban environment (area = 36 km2) was rather limited. With the exception of one site in a street canyon next to a traffic light, traffic density had only a weak tendency to increase the levels of PM. Mean PM10 concentration at six sites with different traffic densities was in the range of less than +/- 10% of the mean urban PM10 level. However, comparing the mean PM levels on workdays to that on weekends indicated that the impact of human activities, including traffic, on ambient PM levels may be considerable. Differences in the daily PM10 concentrations between urban and more elevated rural sites were strongly influenced by the stability of the atmosphere. In summer, when no persistent surface inversions exist, differences between urban and rural sites were rather small. It can therefore be concluded that spatial variability of annual mean PM concentration between urban and rural sites in the Basel area may more likely be caused by varying altitude than by distance to the city center.

  DOI：

  10.1080/10473289.2000.10464161

文献信息

• Influence of the 6-trimethylsilyl group on the fragmentation of the trimethylsilyl derivatives of some 6-hydroxy- and 3,6-dihydroxy-steroids and related compounds
  作者：David J. Harvey、Paul Vouros

  DOI：10.1002/bms.1200060402

  日期：1979.4

  The 25 eV mass spectra of the trimethylsilyl derivatives of a number of 6-hydroxy and 3,6-dihydroxy steroids together with deuterium and 18O-labeled analogs have been examined to determine the influence of the 6-OTMS group on fragmentation patterns. Ions in the cholestane series at m/z 321 and 403 were the most characteristic ions derived from the 6-OTMS function; their relative abundances, although

  已经研究了许多6-羟基和3,6-二羟基甾族化合物的三甲基甲硅烷基衍生物与氘和18O标记的类似物的25 eV质谱，以确定6-OTMS基团对断裂模式的影响。胆甾烷系列中m / z 321和403处的离子是源自6-OTMS功能的最具特征性的离子。它们的相对丰度，尽管6-OTMS类固醇本身的光谱较低，但是当存在3-OTMS或3-氧代基团时，它们的相对丰度大大提高。在雄烷和孕烷衍生物的光谱中也存在类似的离子。这些离子的丰度与C3，C5或C6的立体化学之间没有相关性。讨论了碎裂机理和气相色谱数据。