15N SABRE Hyperpolarization of Metronidazole at Natural Isotope Abundance

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Abstract

Signal Amplification By Reversible Exchange (SABRE) is gaining increased attention as a tool to enhance weak Nuclear Magnetic Resonance (NMR) signals. In SABRE, spin order is transferred from parahydrogen (H2 in its nuclear singlet spin state) to a substrate molecule in a transient Ir-based complex. In recent years, SABRE polarization of biologically active substrates has been demonstrated, notably of metronidazole – an antibiotic and antiprotozoal drug. In this work, we study 15N SABRE polarization of metronidazole at natural isotope abundance. We are able to demonstrate significant 15N polarization reaching 15 %, which corresponds to a signal enhancement of 46,000 at 9.4 T for the nitrogen atom with lone electron pair. Additionally, the other two N-atoms can be polarized, although less efficiently. We present a detailed study of the field dependence of polarization and explain the maxima in the field dependence using the concept of coherent polarization transfer at level anti-crossings in the SABRE complex. A study of spin relaxation phenomena presented here enables optimization of the magnetic field for efficient storage of non-thermal polarization.

Original languageEnglish
Pages (from-to)1470-1477
Number of pages8
JournalChemPhysChem
Volume22
Issue number14
Early online date19 May 2021
DOIs
Publication statusPublished - 16 Jul 2021

Keywords

  • metronidazole
  • parahydrogen
  • SABRE method
  • spin hyperpolarization

OECD FOS+WOS

  • 1.03 PHYSICAL SCIENCES AND ASTRONOMY
  • 1.04 CHEMICAL SCIENCES
  • 1.04.EI CHEMISTRY, PHYSICAL
  • 1.03.UH PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

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