二元混合溶剂对盐酸硫胺溶剂化物稳定性及晶习的影响

doi:10.11949/j.issn.0438-1157.20170774

化工学报 ›› 2018, Vol. 69 ›› Issue (2): 570-577.DOI: 10.11949/j.issn.0438-1157.20170774

二元混合溶剂对盐酸硫胺溶剂化物稳定性及晶习的影响

杨洋^1,2, 王海生³, 刘玉敏^1,2, 韩丹丹^1,2, 王静康^1,2, 龚俊波^1,2

1 化学工程联合国家重点实验室, 天津大学化工学院, 天津 300072;
2 天津化学工程协同创新中心, 天津 300072;
3 武汉经济技术开发区(汉南区)安监局, 湖北武汉 430090

收稿日期:2017-06-15 修回日期:2017-09-29 出版日期:2018-02-05 发布日期:2018-02-05
通讯作者: 龚俊波
基金资助:
国家高技术研究发展计划项目（2015AA021002）。

Effect of binary solvent mixtures on stability and morphology of thiamine hydrochloride solvate

YANG Yang^1,2, WANG Haisheng³, LIU Yumin^1,2, HAN Dandan^1,2, WANG Jingkang^1,2, GONG Junbo^1,2

1 State Key Laboratory of Chemical Engineering, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China;
2 The Co-Innovation Center of Chemistry and Chemical Engineering of Tianjin, Tianjin 300072, China;
3 Wuhan Economic and Technological Development Zone(Hannan District) Safety Supervision Bureau, Wuhan 430090, Hubei, China

Received:2017-06-15 Revised:2017-09-29 Online:2018-02-05 Published:2018-02-05
Supported by:
supported by the National High Technology Research and Devolopment Program of China(2015AA021002).

摘要/Abstract

摘要：

维生素B₁是人体必需的营养物质之一，盐酸硫胺作为维生素B₁的存在形式，因其空间结构不同有着不同稳定性的4种溶剂化物：盐酸硫胺半水合物（HH）、盐酸硫胺甲醇溶剂化物（MM）、非化学计量比的盐酸硫胺水合物（NSH）、无水盐酸硫胺（AH）。制药行业致力于寻找一种相对稳定的盐酸硫胺，以便于生产、储存和运输。采用悬浮转晶的方法制备了4种盐酸硫胺溶剂化物，从分子层次探究4种溶剂化物的稳定性，得出盐酸硫胺半水合物因其内部强氢键作用力而最稳定的结论。同时，探讨了二元混合溶剂对盐酸硫胺4种溶剂化物稳定性的影响，确定了不同溶剂化物稳定存在的适宜条件。采用BFDH模型模拟了盐酸硫胺甲醇溶剂化物的晶习，发现BFDH模型的模拟结果与实际晶习一致，为工业溶剂筛选以获得目标产品提供理论指导。

关键词: 盐酸硫胺, 溶剂化物, 稳定性, 溶剂, 转化, 分子模拟

Abstract:

Vitamin B₁ is one of the most essential nutrients in human bodies. Thiamine hydrochloride, a form of vitamin B₁, has four solvates, hemihydrate (HH), methanol solvates (MM), nonstoichiometric hydrate (NSH), and anhydrous form (AH). These four solvates have different stabilities because of different space structures. In that way, a stable solvate which has better properties of production, storage and transportation is investigated by drug industry. In this paper, X-ray diffraction and thermal analysis were measured and crystal form transformation experiments in methanol-water and methanol-ethyl acetate were investigated. It can be seen that hydrate hemihydrate is more stable because of hydrogen bonds. Moreover, molecular dynamics simulation by using BFDH and AE model of MM in methanol-ethyl acetate binary solvent mixtures was calculated. The result shows that BFDH model matches real crystal habit, which could guide industrial production.

Key words: thiamine hydrochloride, polymorphs, stability, solvent, transformation, molecular simulation

中图分类号:

TQ201.2

杨洋, 王海生, 刘玉敏, 韩丹丹, 王静康, 龚俊波. 二元混合溶剂对盐酸硫胺溶剂化物稳定性及晶习的影响[J]. 化工学报, 2018, 69(2): 570-577.

YANG Yang, WANG Haisheng, LIU Yumin, HAN Dandan, WANG Jingkang, GONG Junbo. Effect of binary solvent mixtures on stability and morphology of thiamine hydrochloride solvate[J]. CIESC Journal, 2018, 69(2): 570-577.

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二元混合溶剂对盐酸硫胺溶剂化物稳定性及晶习的影响

Effect of binary solvent mixtures on stability and morphology of thiamine hydrochloride solvate

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