乙醇胺-13C2 | 143557-81-7

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 乙醇胺-13C2
• 中文别名: 乙醇胺-¹³C₂
• 英文名称: [1,2-13C2]-2-aminoethanol
• 英文别名: Ethanolamine-13C2；2-amino(1,2-13C2)ethanol
• CAS: 143557-81-7
• 化学式: C₂H₇NO
• 分子量: 63.0617
• InChiKey: HZAXFHJVJLSVMW-ZDOIIHCHSA-N

物化性质

• 熔点：
  11 °C(lit.)
• 沸点：
  170 °C(lit.)
• 密度：
  1.045 g/mL at 25 °C
• 闪点：
  93 °C
• 溶解度：
  氯仿（微溶）、甲醇（微溶）

计算性质

• 辛醇/水分配系数(LogP)：
  -1.3
• 重原子数：
  4
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  46.2
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• WGK Germany：
  1

反应信息

• 作为反应物：
  描述：

  乙醇胺-13C2 、 碘甲烷-13C 在 sodium methylate 作用下， 生成
  参考文献：
  名称：

  Rotational-resonance distance measurements in multi-spin systems

  摘要：

  It is demonstrated that internuclear distances can be evaluated from rotational-resonance (RR) experiments in uniformly C-13-labelled compounds. The errors in the obtained distances are less than 10%, without the need to know any parameters of the spin system except the isotropic chemical shifts of all spins. We describe the multi-spin system with a simple fictitious spin-1/2 model. The influence of the couplings to the passive spins (J and dipolar coupling) is described by an empirical constant offset from the rotational-resonance condition. Using simulated data for a three-spin system, we show that the two-spin model describes the rotational-resonance transfer curves well as long as none of the passive spins is close to a rotational-resonance condition with one of the active spins. The usability of the two-spin model is demonstrated experimentally using a sample of acetylcholine perchlorate with labelling schemes of various levels of complexity. Doubly-, triply-, and fully labelled Compounds lead to strongly varying RR polarization-transfer curves but the evaluated distances using the two-spin model are identical within the expected error limits and coincide with the distance from the X-ray structure. Rotational-resonance distance measurements in fully labelled compounds allow, in particular, the measurement of weak couplings in the presence of strong couplings. (C) 2004 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jmr.2004.03.009
• 作为产物：
  描述：

  N-benzylamino-[1,2-13C2]glycinol 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 反应 20.0h， 以8.7 g的产率得到乙醇胺-13C2
  参考文献：
  名称：

  Rotational-resonance distance measurements in multi-spin systems

  摘要：

  It is demonstrated that internuclear distances can be evaluated from rotational-resonance (RR) experiments in uniformly C-13-labelled compounds. The errors in the obtained distances are less than 10%, without the need to know any parameters of the spin system except the isotropic chemical shifts of all spins. We describe the multi-spin system with a simple fictitious spin-1/2 model. The influence of the couplings to the passive spins (J and dipolar coupling) is described by an empirical constant offset from the rotational-resonance condition. Using simulated data for a three-spin system, we show that the two-spin model describes the rotational-resonance transfer curves well as long as none of the passive spins is close to a rotational-resonance condition with one of the active spins. The usability of the two-spin model is demonstrated experimentally using a sample of acetylcholine perchlorate with labelling schemes of various levels of complexity. Doubly-, triply-, and fully labelled Compounds lead to strongly varying RR polarization-transfer curves but the evaluated distances using the two-spin model are identical within the expected error limits and coincide with the distance from the X-ray structure. Rotational-resonance distance measurements in fully labelled compounds allow, in particular, the measurement of weak couplings in the presence of strong couplings. (C) 2004 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jmr.2004.03.009

文献信息

• Rotational-resonance distance measurements in multi-spin systems
  作者：Aswin Verhoeven、Philip T.F. Williamson、Herbert Zimmermann、Matthias Ernst、Beat H. Meier

  DOI：10.1016/j.jmr.2004.03.009

  日期：2004.6

  It is demonstrated that internuclear distances can be evaluated from rotational-resonance (RR) experiments in uniformly C-13-labelled compounds. The errors in the obtained distances are less than 10%, without the need to know any parameters of the spin system except the isotropic chemical shifts of all spins. We describe the multi-spin system with a simple fictitious spin-1/2 model. The influence of the couplings to the passive spins (J and dipolar coupling) is described by an empirical constant offset from the rotational-resonance condition. Using simulated data for a three-spin system, we show that the two-spin model describes the rotational-resonance transfer curves well as long as none of the passive spins is close to a rotational-resonance condition with one of the active spins. The usability of the two-spin model is demonstrated experimentally using a sample of acetylcholine perchlorate with labelling schemes of various levels of complexity. Doubly-, triply-, and fully labelled Compounds lead to strongly varying RR polarization-transfer curves but the evaluated distances using the two-spin model are identical within the expected error limits and coincide with the distance from the X-ray structure. Rotational-resonance distance measurements in fully labelled compounds allow, in particular, the measurement of weak couplings in the presence of strong couplings. (C) 2004 Elsevier Inc. All rights reserved.