Long-range heteronuclear J-coupling constants in esters: Implications for C-13 metabolic MRI by side-arm parahydrogen-induced polarization

Stewart, Neil J.; Kumeta, Hiroyuki; Tomohiro, Mitsushi; Hashimoto, Takuya; Hatae, Noriyuki; Matsumoto, Shingo

Long-range heteronuclear J-coupling constants in esters: Implications for C-13 metabolic MRI by side-arm parahydrogen-induced polarization

Stewart, Neil J.; Kumeta, Hiroyuki; Tomohiro, Mitsushi et al.

Journal of magnetic resonance, 2018, 296, 85-92

Permalink : https://hdl.handle.net/2115/79718

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アクセス権	open access
URI	https://hdl.handle.net/2115/79718
タイトル	Long-range heteronuclear J-coupling constants in esters: Implications for C-13 metabolic MRI by side-arm parahydrogen-induced polarization
著者	Stewart, Neil J. ; Kumeta, Hiroyuki ; Tomohiro, Mitsushi ; Hashimoto, Takuya ; Hatae, Noriyuki ; Matsumoto, Shingo
著者名 Stewart, Neil J.
著者名 Kumeta, Hiroyuki
著者名 Tomohiro, Mitsushi
著者名 Hashimoto, Takuya
著者名 Hatae, Noriyuki
e-Rad_Researcher 90741041 著者名 Matsumoto, Shingo
言語	英語
キーワード	CLIP-HSQMBC
	DFT simulations
	Esters
	Hyperpolarized C-13 NMR
	Long-range heteronuclear J couplings
	sel-HSQMBC-TOCSY
	Side-arm parahydrogen induced polarization
発行日	2018-11
出版者	Elsevier
収録物名	Journal of magnetic resonance
巻(号)	296
ページ	85-92
抄録	Side-arm parahydrogen induced polarization (PHIP-SAH) presents a cost-effective method for hyperpolarization of C-13 metabolites (e.g. acetate, pyruvate) for metabolic MRI. The timing and efficiency of typical spin order transfer methods including magnetic field cycling and tailored RF pulse sequences crucially depends on the heteronuclear J coupling network between nascent parahydrogen protons and C-13, post-parahydrogenation of the target compound. In this work, heteronuclear (n)J(HC) (1 < n <= 5) couplings of acetate and pyruvate esters pertinent for PHIP-SAH were investigated experimentally using selective HSQMBC-based pulse sequences and numerically using DFT simulations. The CLIP-HSQMBC technique was used to quantify 2/3-bond JHC couplings, and 4/5-bond J(HC) less than or similar to 0.5 Hz were estimated by the sel-HSQMBC-TOCSY approach. Experimental and numerical (DFT-simulated) nJHC couplings were strongly correlated (P < 0.001). Implications for C-13 hyperpolarization by magnetic field cycling, and PH-INEPT and ESOTHERIC type spin order transfer methods for PHIP-SAH were assessed, and the influence of direct nascent parahydrogen proton to C-13 coupling when compared with indirect homonuclear TOCSY-type transfer through intermediate (non-nascent parahydrogen) protons was studied by the density matrix approach. (C) 2018 Elsevier Inc. All rights reserved.
資源タイプ	学術雑誌論文
出版タイプ	Accepted Manuscript
権利情報	Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International
権利情報	©2018. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
PISSN	1090-7807
NCID	AA11113784
関連情報 (isVersionOf)	出版社版DOI https://doi.org/10.1016/j.jmr.2018.08.009