(1R,7R,9S)-3-methoxy-1,2,3,5,6,7,8,9-octahydro-1,9-dimethyl-7-(1‘-methoxy-1‘-methylethyl)naphthalene | 1277183-61-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: (1R,7R,9S)-3-methoxy-1,2,3,5,6,7,8,9-octahydro-1,9-dimethyl-7-(1‘-methoxy-1‘-methylethyl)naphthalene
• 英文别名: (1R,7R,9S)-3-methoxy-1,2,3,5,6,7,8,9-octahydro-1,9-dimethyl-7-(1'-methoxy-1'-methylethyl) naphthalene
• CAS: 1277183-61-5
• 化学式: C₁₇H₃₀O₂
• 分子量: 266.424
• InChiKey: GDUPJMBQMNPEGN-NUIIUHCYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  19.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  18.46
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  (4R,4aS,6R)-6-(2-methoxypropan-2-yl)-4,4a-dimethyl-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one 在 甲醇 、 sodium tetrahydroborate 、 sodium hydride 作用下， 以 四氢呋喃 、 mineral oil 为溶剂， 反应 8.5h， 生成 (1R,7R,9S)-3-methoxy-1,2,3,5,6,7,8,9-octahydro-1,9-dimethyl-7-(1‘-methoxy-1‘-methylethyl)naphthalene
  参考文献：
  名称：

  Methods and systems for evaluating and predicting the reactivity of monooxygenase enzymes

  摘要：

  提供了评估和预测天然和工程单加氧酶酶反应性的方法和系统。提供了获取编码有关这些单加氧酶的活性位点配置信息的功能概要（指纹）的方法。还提供了进行单加氧酶指纹分析，以制定关于指纹化单加氧酶的反应性属性（例如底物反应性、化学、区域和立体选择性属性）的预测的方法。

  公开号：

  US09273342B2

文献信息

• P450 Fingerprinting Method for Rapid Discovery of Terpene Hydroxylating P450 Catalysts with Diversified Regioselectivity
  作者：Kaidong Zhang、Shady El Damaty、Rudi Fasan

  DOI：10.1021/ja109590h

  日期：2011.3.16

  Engineered P450 enzymes constitute attractive catalysts for the selective oxidation of unactivated C-H bonds in complex molecules. A current bottleneck in the use of P450 catalysis for chemical synthesis is the time and effort required to identify the P450 variant(s) with the desired level of activity and selectivity. In this report, we describe a method to map the active site configuration of engineered P450 variants in high throughput using a set of semisynthetic chromogenic probes. Through analysis of the resulting 'fingerprints', reliable predictions can be made regarding the reactivity of these enzymes toward complex substrates structurally related to the fingerprint probes. In addition, fingerprint analysis offers a convenient and time-effective means to assess the regioselectivity properties of the fingerprinted P450s. The described approach can represent a valuable tool to expedite the discovery of P450 oxidation catalysts for the functionalization of relevant natural products such as members of the terpene family.
• Methods and systems for evaluating and predicting the reactivity of monooxygenase enzymes
  申请人：Fasan Rudi

  公开号：US09273342B2

  公开（公告）日：2016-03-01

  Methods and systems for evaluating and predicting the reactivity of natural and engineered monooxygenase enzymes are provided. Methods are provided for acquiring a functional profile (fingerprint) of monooxygenases that encode information regarding the active site configuration of such monooxygenases. Methods are also provided for carrying out analysis of a monooxygenase fingerprint, to formulate predictions regarding the reactivity properties (e.g., substrate reactivity, chemo-, regio, and stereoselectivity properties) of the fingerprinted monooxygenases.

  提供了评估和预测天然和工程单加氧酶酶反应性的方法和系统。提供了获取编码有关这些单加氧酶的活性位点配置信息的功能概要（指纹）的方法。还提供了进行单加氧酶指纹分析，以制定关于指纹化单加氧酶的反应性属性（例如底物反应性、化学、区域和立体选择性属性）的预测的方法。