Quantitative ¹H and ¹³C NMR and Chemometric Assessment of ¹³C NMR Data: Application to Anabolic Steroid Formulations.

IF 4.2 2区化学 Q2 BIOCHEMISTRY & MOLECULAR BIOLOGY

Molecules Pub Date : 2025-05-06 DOI:10.3390/molecules30092060

Stéphane Balayssac, Gaëtan Assemat, Saïda Danoun, Myriam Malet-Martino, Véronique Gilard

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Abstract

This study investigates the potential of ¹H and ¹³C NMR for the characterization and classification of anabolic androgenic steroids (AASs) in various formulations. First, twenty AAS formulations, including tablets, capsules, and injectable solutions, were analyzed using ¹H NMR for the qualitative identification and quantification of active compounds. The results revealed discrepancies between the labeled and detected substances in several samples, highlighting issues related to product mislabeling and potential health risks. Then, twelve oil-based injectable formulations were examined using ¹³C NMR, demonstrating its effectiveness in differentiating and quantifying closely related steroid structures that cannot be discriminated with ¹H NMR. A chemometric approach from ¹³C NMR data, based on a principal component analysis (PCA) and hierarchical cluster analysis (HCA), enabled the classification of samples and the identification of key active ingredients.

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定量1H和13C核磁共振和13C核磁共振数据的化学计量学评估：在合成代谢类固醇制剂中的应用。

本研究探讨了1H和13C核磁共振在不同配方合成代谢雄激素类固醇（AASs）的表征和分类方面的潜力。首先，对包括片剂、胶囊和注射溶液在内的20种AAS制剂进行1H NMR分析，对活性成分进行定性鉴定和定量。结果显示，在一些样品中，标注的物质与检测到的物质之间存在差异，突出了与产品标签错误和潜在健康风险有关的问题。然后，用13C核磁共振对12种油基注射制剂进行了检测，证明了其在区分和定量密切相关的类固醇结构方面的有效性，而这些结构是1H核磁共振无法区分的。基于主成分分析（PCA）和层次聚类分析（HCA）的13C NMR数据化学计量学方法，实现了样品的分类和关键活性成分的鉴定。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Molecules 化学-有机化学

CiteScore

7.40

自引率

8.70%

发文量

7524

审稿时长

1.4 months

期刊介绍： Molecules (ISSN 1420-3049, CODEN: MOLEFW) is an open access journal of synthetic organic chemistry and natural product chemistry. All articles are peer-reviewed and published continously upon acceptance. Molecules is published by MDPI, Basel, Switzerland. Our aim is to encourage chemists to publish as much as possible their experimental detail, particularly synthetic procedures and characterization information. There is no restriction on the length of the experimental section. In addition, availability of compound samples is published and considered as important information. Authors are encouraged to register or deposit their chemical samples through the non-profit international organization Molecular Diversity Preservation International (MDPI). Molecules has been launched in 1996 to preserve and exploit molecular diversity of both, chemical information and chemical substances.