Toward Optimizing and Understanding Reversible Hyperpolarization of Lactate Esters Relayed from para-Hydrogen.
Toward Optimizing and Understanding Reversible Hyperpolarization of Lactate Esters Relayed from para-Hydrogen.
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DOI：
10.1021/acs.jpclett.2c01442
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发表时间：
2022-07-28
影响因子：
5.7
通讯作者：
Duckett, Simon B.
中科院分区：
文献类型：
--
作者：
Tickner, Ben J.;Svensson, S. Karl-Mikael;Vaara, Juha;Duckett, Simon B.
SABRE-Relay超极化方法用于增强乳酸酯的1H和13C NMR信号，这些信号可用于广泛的医疗，制药和食品科学应用。这是通过从仲氢（二氢的自旋异构体）到含OH的乳酸酯的磁化通过SABRE-hyperpolarized NH中间体的间接中继来实现的。这使得1H和13C NMR信号分别增强高达245倍和985倍，这使得乳酸酯更容易使用NMR检测。DFT计算的J-耦合和自旋动力学模拟表明，虽然可以通过J-耦合网络将极化从乳酸OH转移到其他1H核，但需要非相干机制来在6.5 mT的转移场下将13C核转移到13C核。由此产生的灵敏度提高预计是非常有益的NMR检测和定量的低浓度（<mM）的乳酸酯，并可以提供一个有用的前体的生产超极化乳酸，一个关键的代谢产物。
The SABRE-Relay hyperpolarization method is used to enhance the 1H and 13C NMR signals of lactate esters, which find use in a wide range of medical, pharmaceutical, and food science applications. This is achieved by the indirect relay of magnetization from para-hydrogen, a spin isomer of dihydrogen, to OH-containing lactate esters via a SABRE-hyperpolarized NH intermediary. This delivers 1H and 13C NMR signal enhancements as high as 245- and 985-fold, respectively, which makes the lactate esters far more detectable using NMR. DFT-calculated J-couplings and spin dynamics simulations indicate that, while polarization can be transferred from the lactate OH to other 1H nuclei via the J-coupling network, incoherent mechanisms are needed to polarize the 13C nuclei at the 6.5 mT transfer field used. The resulting sensitivity boost is predicted to be of great benefit for the NMR detection and quantification of low concentrations (<mM) of lactate esters and could provide a useful precursor for the production of hyperpolarized lactate, a key metabolite.
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影响因子：
8.4
作者：
Iali W;Rayner PJ;Alshehri A;Holmes AJ;Ruddlesden AJ;Duckett SB
通讯作者：
Duckett SB
影响因子：
3.3
作者：
Mewis, Ryan E.;Green, Richard A.;Williamson, David C.
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影响因子：
2.2
作者：
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通讯作者：
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影响因子：
1.7
作者：
Knecht, Stephan;Kiryutin, Alexey S.;Ivanov, Konstantin L.
通讯作者：
Ivanov, Konstantin L.
影响因子：
15
作者：
Kennedy, Brett W. C.;Kettunen, Mikko I.;Brindle, Kevin M.
通讯作者：
Brindle, Kevin M.