(-)-(1S)-N,4-二甲基-N-(4-甲基-3-戊烯基)-3-环己烯胺 | 141484-05-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: (-)-(1S)-N,4-二甲基-N-(4-甲基-3-戊烯基)-3-环己烯胺
• 英文名称: (-)-(1S)-N,4-dimethyl-N-(4-methyl-3-pentenyl)-3-cyclohexenamine
• 英文别名: (1R)-N,4-Dimethyl-N-(4-methylpent-3-enyl)cyclohex-3-enaminium；(1S)-N,4-dimethyl-N-(4-methylpent-3-enyl)cyclohex-3-en-1-amine
• CAS: 141484-05-1
• 化学式: C₁₄H₂₅N
• 分子量: 207.359
• InChiKey: GGPFTSMJRHEOJG-CQSZACIVSA-N

物化性质

• 沸点：
  277.9±39.0 °C(Predicted)
• 密度：
  0.88±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  3.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  (-)-(1S)-N,4-二甲基-N-(4-甲基-3-戊烯基)-3-环己烯胺 在 盐酸 作用下， 以 乙醚 、 水 为溶剂， 生成 (S)-N,4-dimethyl-N-(4-methylpent-3-en-3-yl)cyclohex-3-en-1 ammonium chloride
  参考文献：
  名称：

  Silent catalytic promiscuity in the high-fidelity terpene cyclase δ-cadinene synthase

  摘要：

  碳正离子的Aza类似物抑制δ-卡丁烯合酶：1,6-环化。

  DOI：

  10.1039/c8ob02821d
• 作为产物：
  描述：

  1-氯-3-甲基-2-丁烯 在 sodium hydroxide 、 lithium aluminium tetrahydride 、 氰化钠 、 N,N'-羰基二咪唑 作用下， 以 甲醇 、 乙醚 、 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 生成 (-)-(1S)-N,4-二甲基-N-(4-甲基-3-戊烯基)-3-环己烯胺
  参考文献：
  名称：

  Trichodiene synthase. Synergistic inhibition by inorganic pyrophosphate and aza analogs of the bisabolyl cation.

  摘要：

  A series of aza analogs of the bisabolyl and alpha-terpinyl cations were tested as inhibitors of the sesquiterpene cyclase, trichodiene synthase. Both (R)- and (S)-16 and (R)- and (S)-13 as well as trimethylamine were only weak inhibitors when incubated alone. In the presence of inorganic pyrophosphate, itself a known competitive inhibitor of trichodiene synthase, all five amines showed strong cooperative competitive inhibition with an enhancement factor estimated to be 10-40. The apparent induced inhibition constant alpha-K(j) decreased in going from trimethylamine to the monoterpene analogs 13 and was strongest for the sesquiterpene analogs 16, indicating that both electrostatic and hydrophobic interactions are important in the binding of each intermediate analog. The cyclase showed little discrimination, however, between the individual enantiomers of each inhibitor.

  DOI：

  10.1021/jo00038a040

文献信息

• Advanced drug development and manufacturing
  申请人：Los Alamos National Security, LLC

  公开号：EP2511844A2

  公开（公告）日：2012-10-17

  There is described an apparatus for measuring protein characteristics comprising an X-ray fluorescence (XRF) spectrometer comprising a source of polychromatic X-rays, an X-ray detector, a protein, a molecule that has been exposed to and at least weakly binds to the protein, a plurality of X-ray fluorescence signal data obtained by irradiating chemical elements in the protein and molecule with the polychromatic X-rays and a security system for maintaining records for the data from the plurality of X-ray fluorescence signal measurements. There is also described an x-ray microscope for measuring a sample.

  描述了一种测量蛋白质特性的仪器，该仪器包括一个 X 射线荧光 (XRF) 光谱仪，其中包括一个多色 X 射线源、一个 X 射线探测器、一个蛋白质、一个已暴露于该蛋白质并至少与该蛋白质弱结合的分子、通过用多色 X 射线照射蛋白质和分子中的化学元素而获得的多个 X 射线荧光信号数据，以及一个用于维护多个 X 射线荧光信号测量数据记录的安全系统。此外，还介绍了一种用于测量样品的 X 射线显微镜。
• ADVANCED DRUG DEVELOPMENT AND MANUFACTURING
  申请人：Los Alamos National Security, LLC

  公开号：EP2084519A2

  公开（公告）日：2009-08-05
• X-RAY FLUORESCENCE ANALYSIS METHOD
  申请人：Los Alamos National Security, LLC

  公开号：EP2084519B1

  公开（公告）日：2012-08-01
• X-ray microscope
  申请人：XRpro Sciences, Inc.

  公开号：EP2511844B1

  公开（公告）日：2015-08-12
• Advanced Drug Development and Manufacturing
  申请人：XRpro Sciences, Inc.

  公开号：US20150309021A1

  公开（公告）日：2015-10-29

  X-ray fluorescence (XRF) spectrometry has been used for detecting binding events and measuring binding selectivities between chemicals and receptors. XRF may also be used for estimating the therapeutic index of a chemical. For estimating the binding selectivities of a chemical versus chemical analogs, for measuring post translational modification of proteins, and for drug manufacturing.