结构异构体累积分子指纹方法 (SIC) 用于标准化结构异构体关系
1Independent Researcher, Karatsu, Saga, Japan. c.elegans.and.senescence@gmail.com.
Communications chemistry
|December 12, 2025
概括
一种新的分子指纹,结构异构体累积分子指纹 (SIC),精确量化异构体之间的结构差异. 这种方法克服了现有技术的局限性,帮助化学信息学和代谢物分析.
科学领域:
- 化学信息学 化学信息学
- 计算化学的计算化学
- 毒理学 毒理学 毒理学
背景情况:
- 标准化结构性异构体关系及其化学空间分布是一个重要的化学信息学挑战.
- 现有的分子指纹和缩小维度的方法与数据集大小和结构复杂性作斗争.
- 准确量化异构体差异对于化学分析和药物发现至关重要.
研究的目的:
- 引入一种新的分子指纹,结构同位素累积分子指纹 (SIC),以精确捕捉同位素关系.
- 评估SIC在量化不同类型异构体之间的结构差异方面的有效性.
- 展示SIC在可视化代谢物分布和识别潜在有毒化合物的实用性.
主要方法:
- 开发了结构同位素累积分子指纹 (SIC),包括精确质量 (SICem) 和累积亚结构描述符 (SICL).
- 应用SIC来量化位置性,骨性和功能性组异构体之间的结构差异.
- 使用SIC用于散射图,可视化代谢物分布和识别潜在的有毒内源代谢物.
主要成果:
- 在数量上,SIC能够高精度地捕捉异构体之间的相对结构差异,其性能优于现有的描述器.
- SICL允许计算相对结构距离,不论数据集大小或分子复杂性如何.
- 根据SIC分析确定了9种内源代谢物,其结构特征表明潜在的毒性.
结论:
- 新的SIC分子指纹为化学信息学中标准化和评估异构关系提供了强大的解决方案.
- SIC为分析复杂化学空间和理解代谢物行为提供了强大的工具.
- 这种方法有助于识别潜在的有毒化合物,并推动药物发现工作.
相关概念视频
02:34Structural Isomerism
21.4K
Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
Linkage isomers occur when the coordination compound contains a ligand that can bind to the transition metal center through two different atoms. For example, the CN− ligand can bind through the carbon atom or through the nitrogen atom. Similarly, SCN− can...
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
Linkage isomers occur when the coordination compound contains a ligand that can bind to the transition metal center through two different atoms. For example, the CN− ligand can bind through the carbon atom or through the nitrogen atom. Similarly, SCN− can...
21.4K
02:43Isomerism
22.8K
Isomers are molecules with the same molecular formula but different structural arrangements. Isomers can be further classified into constitutional isomers and stereoisomers. Constitutional isomers differ in the connectivity of their constituent atoms. For example, 2-butanol and diethyl ether are constitutional isomers, as they have the same chemical formula, C4H10O, but differ in the connectivity of the carbon and oxygen atoms. Constitutional isomers have different physical and chemical...
22.8K
02:33Stereoisomerism of Cyclic Compounds
10.8K
In this lesson, we delve into the role of ring conformation and its stability, which determines the spatial arrangement and, consequently, the molecular symmetry and stereoisomerism of cyclic compounds. 1,2-Dimethylcyclohexane is used as a case study to evaluate the possible number of stereoisomers. Here, given the multiple (n = 2) chiral centers, there are 2n = 4 possible configurations that lack a plane of symmetry, as the ring skeleton exists in a non-planar chair conformation. In addition,...
10.8K
02:18Constitutional Isomers of Alkanes
21.7K
Organic compounds of the same molecular formula can have different structural formulas called constitutional isomers, and the phenomenon is known as constitutional isomerism. Alkanes with four or more carbons showing multiple structures with the same molecular formula thereby exhibit constitutional isomerism.
The linear isomer of an alkane is prefixed by the term “n”; hence a linear isomer of pentane is known as n-pentane. Based on the type of branching, some of the...
The linear isomer of an alkane is prefixed by the term “n”; hence a linear isomer of pentane is known as n-pentane. Based on the type of branching, some of the...
21.7K
01:24Mass Spectrum: Interpretation
2.6K
An unknown compound can be established by identifying the molecular ion peak in the mass spectrum. The molecular ion peak is often weak or absent due to the predominance of fragmentation in high-energy electron beams. In such cases, a soft-energy electron beam can be used to scan the spectrum to enhance the intensity of the molecular ion peak. Additionally, chemical ionization, field ionization, and desorption ionization spectra are used to obtain a relatively intense molecular ion peak.To...
2.6K
01:13Mass Spectrometry: Isotope Effect
3.8K
Most elements exist in nature as a mixture of isotopes. The isotopes differ in weight due to their respective number of neutrons. The molecular weight of a molecule is different depending on the specific isotope of its elements involved. As a result, the mass spectrum of the molecule exhibits peaks from the same fragment at multiple positions. The positions of these mass signals depend on the mass differences between isotopes. Furthermore, the intensity of these signals is dependent on the...
3.8K