(1S,16R,17R,21S)-19-(2-ethoxyphenyl)-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione | 1323064-52-3

• 分子结构分类: 有机化合物 - 木脂素、新木脂素和相关化合物 - 芳基四氢萘木脂素
• 英文名称: (1S,16R,17R,21S)-19-(2-ethoxyphenyl)-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione
• CAS: 1323064-52-3
• 化学式: C₄₁H₂₉NO₄
• 分子量: 599.686
• InChiKey: BSWIYKGTOFELLE-NQCYILGJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.5
• 重原子数：
  46
• 可旋转键数：
  5
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  63.7
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  9,10-菲并1,12-二苯基环戊二烯酮 在 溶剂黄146 作用下， 以 甲苯 为溶剂， 反应 24.0h， 生成 (1S,16R,17R,21S)-19-(2-ethoxyphenyl)-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione
  参考文献：
  名称：

  A Molecular Balance for Measuring Aliphatic CH−π Interactions

  摘要：

  A series of conformationally flexible bicyclic N-arylimides were employed as molecular balances to study the weak aliphatic CH-pi Interaction between alkyl and arene groups. The formation of intramolecular CH-pi interactions in the folded conformers was characterized by X-ray crystallography. The strengths of the interactions were characterized in CDCl(3) by the changes in the folded/unfolded ratios, as measured by (1)H NMR. The CH-pi interaction between a methyl group and an aromatic surface was similar to 1.0 kcal/mol and was easily disrupted or masked by conformational entropy and repulsive steric Interactions.

  DOI：

  10.1021/ol201657p

文献信息

• A Molecular Balance for Measuring Aliphatic CH−π Interactions
  作者：William R. Carroll、Chen Zhao、Mark D. Smith、Perry J. Pellechia、Ken D. Shimizu

  DOI：10.1021/ol201657p

  日期：2011.8.19

  A series of conformationally flexible bicyclic N-arylimides were employed as molecular balances to study the weak aliphatic CH-pi Interaction between alkyl and arene groups. The formation of intramolecular CH-pi interactions in the folded conformers was characterized by X-ray crystallography. The strengths of the interactions were characterized in CDCl(3) by the changes in the folded/unfolded ratios, as measured by (1)H NMR. The CH-pi interaction between a methyl group and an aromatic surface was similar to 1.0 kcal/mol and was easily disrupted or masked by conformational entropy and repulsive steric Interactions.