2-phenyl(313C)butanedioic acid | 1332617-77-2

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 苯丙酸
• 英文名称: 2-phenyl(313C)butanedioic acid
• CAS: 1332617-77-2
• 化学式: C₁₀H₁₀O₄
• 分子量: 195.176
• InChiKey: LVFFZQQWIZURIO-PTQBSOBMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  74.6
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  diethyl 2-phenylsuccinate-3(13)C 在 盐酸 、 水 作用下， 以57%的产率得到2-phenyl(313C)butanedioic acid
  参考文献：
  名称：

  The influence of the molecular system on the performance of heteronuclear decoupling in solid-state NMR

  摘要：

  The intensity of the carbon signal in a CPMAS experiment has been measured for two CH and three CH2 moieties in four test molecules under different phase-modulated proton decoupling conditions and as a function of the spinning rate. The proton decoupling schemes investigated were the golden standard TPPM and three of the GTn family.Aim of this analysis was to better describe experimentally the impact and limitations of phase-modulated decoupling.Sizeable differences in the response to decoupling were observed in otherwise chemically identical molecular fragments, such as the CHCH2 found in tyrosine, phenyl-succinic acid or 9-Anthrylmethyl-malonate, probably due to differences in spin-diffusion rates.In keeping with known facts, the efficiency of the decoupling was observed to decrease with the MAS rate, but with somewhat different trends for the tested systems. (C) 2011 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jmr.2011.02.013

文献信息

• The influence of the molecular system on the performance of heteronuclear decoupling in solid-state NMR
  作者：Guillaume Gerbaud、Stefano Caldarelli、Fabio Ziarelli、Stéphane Gastaldi

  DOI：10.1016/j.jmr.2011.02.013

  日期：2011.5

  The intensity of the carbon signal in a CPMAS experiment has been measured for two CH and three CH2 moieties in four test molecules under different phase-modulated proton decoupling conditions and as a function of the spinning rate. The proton decoupling schemes investigated were the golden standard TPPM and three of the GTn family.Aim of this analysis was to better describe experimentally the impact and limitations of phase-modulated decoupling.Sizeable differences in the response to decoupling were observed in otherwise chemically identical molecular fragments, such as the CHCH2 found in tyrosine, phenyl-succinic acid or 9-Anthrylmethyl-malonate, probably due to differences in spin-diffusion rates.In keeping with known facts, the efficiency of the decoupling was observed to decrease with the MAS rate, but with somewhat different trends for the tested systems. (C) 2011 Elsevier Inc. All rights reserved.