دورية أكاديمية
Quantum-Mechanical Driven 1 H Iterative Full Spin Analysis Addresses Complex Peak Patterns of Choline Sulfate.
| العنوان: | Quantum-Mechanical Driven 1 H Iterative Full Spin Analysis Addresses Complex Peak Patterns of Choline Sulfate. |
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| المؤلفون: | Kil YS; College of Pharmacy, Yeungnam University, Gyeongsan-si, Gyeongsangbuk-do 38541, South Korea., Nam JW; College of Pharmacy, Yeungnam University, Gyeongsan-si, Gyeongsangbuk-do 38541, South Korea. |
| المصدر: | ACS omega [ACS Omega] 2022 Nov 10; Vol. 7 (46), pp. 42607-42612. Date of Electronic Publication: 2022 Nov 10 (Print Publication: 2022). |
| نوع المنشور: | Journal Article |
| اللغة: | English |
| بيانات الدورية: | Publisher: American Chemical Society Country of Publication: United States NLM ID: 101691658 Publication Model: eCollection Cited Medium: Internet ISSN: 2470-1343 (Electronic) Linking ISSN: 24701343 NLM ISO Abbreviation: ACS Omega Subsets: PubMed not MEDLINE |
| أسماء مطبوعة: | Original Publication: Washington, D.C. : American Chemical Society, [2016]- |
| مستخلص: | Choline and choline esters are essential nutrients in biological systems for carrying out normal functions, such as the modulation of neurotransmission and the formation and maintenance of cell membranes. Choline sulfate is reportedly involved in the defense mechanism of accumulating sulfur resources against sulfur deficiency. Contrary to expectations, a full assignment of the 1 H NMR spectrum of choline sulfate has not been reported. The present study pioneered a full assignment by quantum-mechanical driven 1 H iterative full spin analysis. The complex peak patterns were analyzed in terms of heteronuclear and non-first-order coupling. The 1 H- 14 N coupling constants, including two-bond coupling, which can be neglected, were accurately determined by iterative optimization. Non-first-order splitting has been described to be due to the presence of magnetically non-equivalent geminal protons. Moreover, in the comparison of the methylene proton resonance patterns of choline sulfate with choline and choline phosphate, the differences in the geminal and vicinal coupling constants were further examined through spectral simulation excluding the heteronuclear coupling. The precise spectral interpretation provided in this study is expected to contribute to future 1 H NMR-based qualitative or quantitative studies of choline sulfate-containing sources. Competing Interests: The authors declare no competing financial interest. (© 2022 The Authors. Published by American Chemical Society.) |
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| تواريخ الأحداث: | Date Created: 20221128 Latest Revision: 20221129 |
| رمز التحديث: | 20221213 |
| مُعرف محوري في PubMed: | PMC9685754 |
| DOI: | 10.1021/acsomega.2c06092 |
| PMID: | 36440115 |
| قاعدة البيانات: | MEDLINE |
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Full Text Finder | تدمد: | 2470-1343 |
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| DOI: | 10.1021/acsomega.2c06092 |