TY - JOUR
T1 - Solid-state 17O NMR analysis of synthetically 17O-enriched D-glucosamine
AU - Yamada, Kazuhiko
AU - Yamaguchi, Yoshiki
AU - Uekusa, Yoshinori
AU - Aoki, Kazumasa
AU - Shimada, Ichio
AU - Yamaguchi, Takumi
AU - Kato, Koichi
N1 - Funding Information:
We are deeply grateful to the late Professor Kenji Koga for supervising the carbohydrate synthesis in this study. We sincerely thank Mr. Yuichi Shimoikeda (JEOL Ltd.), Mr. Kenzo Deguchi (National Institute for Materials Science) and Dr. Minoru Hatanaka (Bruker Japan) for the help in the spectral measurements. The NMR measurements were performed at JEOL Ltd. NIMS, and Yokohama City University (NMR PLATFORM). The DFT calculations were performed at Research Center for Advanced Computing Infrastructure, JAIST. This work was partly supported by the MEXT/JSPS Grants in Aid for Scientific Research (JP18K05175 and JP19H04569), Nanotechnology Platform Program (Molecule and Material Synthesis) of MEXT and Joint Research by IMS.
Funding Information:
We are deeply grateful to the late Professor Kenji Koga for supervising the carbohydrate synthesis in this study. We sincerely thank Mr. Yuichi Shimoikeda (JEOL Ltd.), Mr. Kenzo Deguchi ( National Institute for Materials Science ) and Dr. Minoru Hatanaka (Bruker Japan) for the help in the spectral measurements. The NMR measurements were performed at JEOL Ltd., NIMS, and Yokohama City University (NMR PLATFORM). The DFT calculations were performed at Research Center for Advanced Computing Infrastructure, JAIST. This work was partly supported by the MEXT / JSPS Grants in Aid for Scientific Research ( JP18K05175 and JP19H04569 ), Nanotechnology Platform Program (Molecule and Material Synthesis) of MEXT and Joint Research by IMS.
Publisher Copyright:
© 2020 Elsevier B.V.
PY - 2020/6/16
Y1 - 2020/6/16
N2 - The hydroxyl groups of carbohydrates are critical determinants of their conformational dynamics and intermolecular interactions but are difficult to characterize by conventional 1H nuclear magnetic resonance (NMR) approaches in solution. Here, we report a solid-state 17O NMR analysis of synthetic glucosamine with 17O enrichment at position 6. Based on magic-angle spinning and stationary spectral data obtained at varying magnetic fields in conjunction with quantum chemical calculations, we successfully estimated 17O chemical shift and electric field gradient tensors, providing benchmark for 17O NMR analyses of oligosaccharide structures.
AB - The hydroxyl groups of carbohydrates are critical determinants of their conformational dynamics and intermolecular interactions but are difficult to characterize by conventional 1H nuclear magnetic resonance (NMR) approaches in solution. Here, we report a solid-state 17O NMR analysis of synthetic glucosamine with 17O enrichment at position 6. Based on magic-angle spinning and stationary spectral data obtained at varying magnetic fields in conjunction with quantum chemical calculations, we successfully estimated 17O chemical shift and electric field gradient tensors, providing benchmark for 17O NMR analyses of oligosaccharide structures.
KW - Chemical shift
KW - D-Glucosamine
KW - Electric field gradient
KW - Hydroxyl group
KW - Quantum chemical calculation
KW - Solid-state O NMR spectroscopy
KW - Stable isotope enrichment
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U2 - 10.1016/j.cplett.2020.137455
DO - 10.1016/j.cplett.2020.137455
M3 - Article
AN - SCOPUS:85083067814
SN - 0009-2614
VL - 749
JO - Chemical Physics Letters
JF - Chemical Physics Letters
M1 - 137455
ER -