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2022 Fiscal Year Final Research Report

Electron and NMR nano-crystallography for pharmaceutical formulation

Research Project

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Project/Area Number 20K05483
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Review Section Basic Section 33010:Structural organic chemistry and physical organic chemistry-related
Research InstitutionInstitute of Physical and Chemical Research

Principal Investigator

Nishiyama Yusuke  国立研究開発法人理化学研究所, 科技ハブ産連本部, ユニットリーダー (20373342)

Project Period (FY) 2020-04-01 – 2023-03-31
Keywords3D電子回折 / 固体NMR / 結晶構造 / API / 結晶多形 / microED / 水素結合 / 原子間距離
Outline of Final Research Achievements

We have developed a novel method to determine crystalline structures of API in pharmaceuticals without any prior information/assumption. 3D electron diffraction (ED) or microED solves the crystalline structure, while solid-state NMR gives detailed local structures. First, we have developed the method to selectively observe solid-state NMR signals of API in pharmaceutical forms. Then, we have developed the methods to determine internuclear distances between 1H and X precisely. By combining these methods, we successfully solve the crystalline structure including hydrogen positions. In addition, the methods are applied to pharmaceutical (quinine) samples and further amorphous materials.

Free Research Field

固体NMR、電子回折

Academic Significance and Societal Importance of the Research Achievements

日常の投薬に必須となる低分子医薬品の品質管理において、製剤から直接結晶構造を決定することは必須の技術である。しかしながら、従来法は粉末X線や13C CPMAS固体NMR法を用いたfinger printing法(事前に得たスペクトルとの比較)であり、直接構造決定はできなかった。本課題により、事前にスペクトルや構造を得ることなく、製剤から直接結晶構造の決定が可能となった。これにより研究開発の現場から品質管理に至るまで幅広い製薬現場で、また製薬以外の物質化学の分野での活用が期待される。

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Published: 2024-01-30  

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