Pinacolone-d₁₂ | 75160-22-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Pinacolone-d₁₂
• 英文别名: 3,3-dimethyl-2-butanone-d₁₂；1,1,1,4,4,4-Hexadeuterio-3,3-bis(trideuteriomethyl)butan-2-one
• CAS: 75160-22-4
• 化学式: C₆H₁₂O
• 分子量: 112.065
• InChiKey: PJGSXYOJTGTZAV-MGKWXGLJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  7
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  Pinacolone-d₁₂ 在 溴 、 sodium hydroxide 作用下， 以 水 为溶剂， 生成 三甲基乙酸-D9
  参考文献：
  名称：

  Deuterated Benzene Sulfonamide Thiazole Compounds

  摘要：

  含有N-{3-[5-(2-氨基-4-嘧啶基)-2-(1,1-二甲基乙基)-1,3-噻唑-4-基]-2-氟苯基}-2,6-二氟苯磺酰胺的氘代形式及含有该化合物的药物组合物。

  公开号：

  US20130053562A1
• 作为产物：
  描述：

  2,3-二[(2H3)甲基]-2,3-(2H6)丁二醇 在 硫酸 作用下， 以 水 为溶剂， 以60%的产率得到Pinacolone-d₁₂
  参考文献：
  名称：

  固相合成新型神经毒剂加成九肽作为生物标记

  摘要：

  的有效的合成d 5 -VX加成九肽和d 15 -GD加合九肽通过固相方法已被开发出来。氘代肽可以用作同位素标记的内标，用于LC-MS / MS检测BuChE-OPNA生物标志物。该方法还提供了合成和检测其他磷酸化九肽的途径。

  DOI：

  10.1016/j.tetlet.2017.02.017

文献信息

• Efficient Hyperpolarization of U-¹³ C-Glucose Using Narrow-Line UV-Generated Labile Free Radicals
  作者：Andrea Capozzi、Saket Patel、Christine Pepke Gunnarsson、Irene Marco-Rius、Arnaud Comment、Magnus Karlsson、Mathilde H. Lerche、Olivier Ouari、Jan Henrik Ardenkjaer-Larsen

  DOI：10.1002/anie.201810522

  日期：2019.1.28

  irradiation of a frozen solution containing a fraction of pyruvic acid (PA) have demonstrated their dissolution dynamic nuclear polarization (dDNP) potential, providing up to 30 % [1‐13C]PA liquid‐state polarization. Moreover, their labile nature has proven to pave a way to nuclear polarization storage and transport. Herein, differently from the case of PA, the issue of providing dDNP UV‐radical precursors

  含有部分丙酮酸 (PA) 的冷冻溶液经紫外线照射产生的自由基已显示出其溶解动态核极化 (dDNP) 潜力，可提供高达 30% 的 [1- 13 C]PA 液态极化。此外，它们的不稳定性质已被证明为核极化储存和运输铺平了道路。在此，与 PA 的情况不同，研究了提供不参与任何代谢途径的 dDNP UV 自由基前体（三甲基丙酮酸及其甲基氘化形式）的问题。评估13 C dDNP 性能的 [U- 13 C 6 ,1,2,3,4,5,6,6-d 7 ]- d -葡萄糖的超极化。所产生的紫外线自由基被证明是多功能且高效的偏振剂，在溶解和转移（10 s）后，提供高达 32% 的13 C 液态偏振。
• Effect of Ligand Deuteration on the Decay of Eu³⁺(⁵D₀) in Tris(2,2,6,6-tetramethyl-3,5-heptanedionato)europium(III)
  作者：Todd C. Schwendemann、Paul S. May、Mary T. Berry、Yuqing Hou、Cal Y. Meyers

  DOI：10.1021/jp982180t

  日期：1998.11.1

  Contributions to the first-order rate constant for the decay of the Eu3+(D-5(0)) state of tris(2,2,6,6-tetramethyl-3,5-heptanedionato)europium(III), Eu(thd)(3), from radiative and multiphonon mechanisms are evaluated independently by measuring the luminescence decay rates in undeuterated Eu(thd)(3), fully deuterated Eu(thd-d(19))(3), and alpha-deuterated Eu(thd-d(1))(3), which is also designated Eu(alpha-D,thd)(3). In the latter case, deuterium substitution is at the alpha-carbon, between the carbonyl groups of the beta-diketonate ligand. These measurements yield a multiphonon contribution of 332 s(-1), of which 157 s(-1) is attributed to relaxation via the C-alpha-H stretching vibration and 175 s(-1) to relaxation via the C-H stretching modes of the tert-butyl groups. By use of the measured total Eu3+(D-5(0)) relaxation rate constant and the multiphonon rate constants given above, the Eu3+(D-5(0)) radiative relaxation rate constant is inferred to be 1930 s(-1). It is suggested that this unusually high radiative rate constant may be due to an increased allowedness in the D-5(0) --> F-7(J) transitions due to contributions to the predominantly 4f crystal-field wave functions from a low-lying ligand-to-metal charge-transfer state.
• Preparation of Perdeuteriated 2,5-Di-tert-butyl-3,4-di(methoxycarbonyl)pyrroloxyl: a Stable Nitroxide Free Radical with Remarkably Narrow Intrinsic EPR Linewidth.
  作者：Finn Radner、André Rassat、Carl-Johan Hersvall

  DOI：10.3891/acta.chem.scand.50-0146

  日期：——

  The preparation and EPR spectral properties of a series of deuteriated nitroxides derived from 2,5-di-tert-butyl-3,4-dimethoxycarbonylpyrroloxyl is presented The nitroxides were deuteriated in the methyl ester moiety by means of transesterification with methanol-d(4) and in the tert-butyl groups via a multistep sequence starting from acetone-d(6). The EPR spectra were recorded after treatment of the corresponding hydroxylamines with NiOOH in benzene, and the linewidths compared with those of non-deuteriated and perdeuteriated commercial nitroxides. The fully deuteriated nitroxide 3d was found to have the narrowest linewidth so far recorded for a nitroxide, 11.3 mu T, and a nitrogen coupling constant of 0.44 mT (in benzene).
• US8389723B1
  申请人：——

  公开号：US8389723B1

  公开（公告）日：2013-03-05