3-methyl-3-phenylchroman-4-one | 1310931-35-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 异黄酮类化合物
• 英文名称: 3-methyl-3-phenylchroman-4-one
• 英文别名: 3-methyl-3-phenyl-2H-chromen-4-one
• CAS: 1310931-35-1
• 化学式: C₁₆H₁₄O₂
• 分子量: 238.286
• InChiKey: DWSITKATHTYYCN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  beta-亚甲基苯乙醇 在 3-mesityl-5,6,7,8-tetrahydro-4H-cyclohepta[d]thiazol-3-ium perchlorate 、 苯,[(1Z)-2-溴-1-甲基乙烯基]- 、 三溴化磷 、 potassium carbonate 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 1,4-二氧六环 、 乙醚 、 N,N-二甲基甲酰胺 为溶剂， 反应 41.0h， 生成 3-methyl-3-phenylchroman-4-one
  参考文献：
  名称：

  非活化烯烃的高度不对称NHC催化加氢酰化

  摘要：

  NHC催化原型（n）型：标题反应以高收率和出色的对映选择性产生21种不同的chroman-4-one型产品，每种情况下都建立了一个新的全碳四元立体中心（参见方案）。基于DFT计算，提出了一种涉及质子转移，可能的过渡态和对映体诱导模式的机制。

  DOI：

  10.1002/anie.201008081

文献信息

• Methods and compositions for determining enzymatic activity and specificity of methlytransferases
  申请人：——

  公开号：US20040111218A1

  公开（公告）日：2004-06-10

  The invention provides crystalline O-methyltransferases and isolated non-native O-methyltransferases as well as sets of their structural coordinates. Also provided are methods of predicting the activity or substrate specificity of putative O-methyltransferases, methods of identifying potential substrates of O-methyltransferases, and methods of identifying potential inhibitors of methyltranferases.

  本发明提供了结晶的 O-甲基转移酶和分离的非原生 O-甲基转移酶及其结构坐标集。本发明还提供了预测假定 O-甲基转移酶活性或底物特异性的方法、识别 O-甲基转移酶潜在底物的方法以及识别甲基转移酶潜在抑制剂的方法。
• METHODS AND COMPOSITIONS FOR DETERMINING ENZYMATIC ACTIVITY AND SPECIFICITY OF METHYLTRANSFERASES
  申请人：Noel Joseph P.

  公开号：US20090192720A1

  公开（公告）日：2009-07-30

  The invention provides crystalline O-methyltransferases and isolated non-native O-methyltransferases as well as sets of their structural coordinates. Also provided are methods of predicting the activity or substrate specificity of putative O-methyl-transferases, methods of identifying potential substrates of O-methyltransferases, and methods of identifying potential inhibitors of methyltransferases.
• METHOD AND COMPOSITIONS FOR DETERMINING ENZYMATIC ACTIVITY AND SPECIFICITY OF METHYLTRANSFERASES
  申请人：Noel Joseph P.

  公开号：US20110306073A1

  公开（公告）日：2011-12-15

  The invention provides crystalline O-methyltransferases and isolated non-native O-methyltransferases as well as sets of their structural coordinates. Also provided are methods of predicting the activity or substrate specificity of putative O-methyltransferases, methods of identifying potential substrates of O-methyltransferases, and methods of identifying potential inhibitors of methyltransferases.
• US7384759B2
  申请人：——

  公开号：US7384759B2

  公开（公告）日：2008-06-10
• US7966133B2
  申请人：——

  公开号：US7966133B2

  公开（公告）日：2011-06-21