| 1403241-11-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 1403241-11-1
• 化学式: C₇H₁₂O₂
• 分子量: 138.086
• InChiKey: PSKOKTRGLAOYCV-GJIJXRGASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.41
• 重原子数：
  9.0
• 可旋转键数：
  3.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  29.46
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  、 碘乙烷 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 以74%的产率得到1-ethoxy-6-methoxy-([3,4-¹³C₂]hex-3-yne)-1,1,2,2,5,5,6,6-d₈
  参考文献：
  名称：

  Long-Lived Nuclear Singlet Order in Near-Equivalent ¹³C Spin Pairs

  摘要：

  Molecules that support C-13 singlet states with lifetimes of over 10 min in solution have been designed and synthesized. The C-13(2) spin pairs in the asymmetric alkyne derivatives are close to magnetic equivalence, so the C-13 long-lived singlet states are stable in high magnetic field and do not require maintenance by a radiofrequency spin-locking field. We suggest a model of singlet relaxation by fluctuating chemical shift anisotropy tensors combined with leakage associated with slightly broken magnetic equivalence. Theoretical estimates of singlet relaxation rates are compared with experimental values. Relaxation due to antisymmetric shielding tensor components is significant.

  DOI：

  10.1021/ja3089873
• 作为产物：
  描述：

  在 4-甲基苯磺酸吡啶 、 sodium hydride 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 生成
  参考文献：
  名称：

  Recycling and Imaging of Nuclear Singlet Hyperpolarization

  摘要：

  The strong enhancement of NMR signals achieved by hyperpolarization decays, at best, with a time constant of a few minutes. Here, we show that a combination of long-lived singlet states, molecular design, magnetic field cycling, and specific radiofrequency pulse sequences allows repeated observation of the same batch of polarized nuclei over a period of 30 min and more. We report a recycling protocol in which the enhanced nuclear polarization achieved by dissolution-DNP is observed with full intensity and then returned to singlet order. MRI experiments may be run on a portion of the available spin polarization, while the remaining is preserved and made available for a later use. An analogy is drawn with a "spin bank" or "resealable container" in which highly polarized spin order may be deposited and retrieved.

  DOI：

  10.1021/ja312333v