Magnetic Resonance in Chemistry最新文献_第9页

Quantum Chemical NMR Spectroscopic Structural Analysis in Solution: The Investigation of 3-Indoleacetic Acid Dimer Formation in Chloroform and DMSO Solution 溶液中的量子化学核磁共振波谱结构分析：3-吲哚乙酸二聚体在氯仿和二甲基亚砜溶液中的形成研究。

IF 1.4 3区化学

Magnetic Resonance in Chemistry Pub Date : 2025-01-26 DOI: 10.1002/mrc.5511

Haroldo C. Da Silva, Isabel S. Hernandes, Wagner B. De Almeida

{"title":"Quantum Chemical NMR Spectroscopic Structural Analysis in Solution: The Investigation of 3-Indoleacetic Acid Dimer Formation in Chloroform and DMSO Solution","authors":"Haroldo C. Da Silva, Isabel S. Hernandes, Wagner B. De Almeida","doi":"10.1002/mrc.5511","DOIUrl":"10.1002/mrc.5511","url":null,"abstract":"<div>\u0000 \u0000 We present a DFT-PCM NMR study of 3-indoleacetic acid (3-IAA), used as a working example, including explicit solvent molecules, named PCM-nCHCl3, PCM-nDMSO (n = 0, 2, 4, 8, 14, 20, and 25), to investigate the dimer formation in solution. Apart from well-known cyclic (I) and open (II) acetic acid (AA) dimers, two new structures were located on DFT-PCM potential energy surface (PES) for 3-IAA named quasicyclic A (III) and quasicyclic B (IV), the last one having N–H…O hydrogen bond (instead of O–H…O). In addition, four other structures having π–π type interactions named V, VI, VII, and VIII were also obtained completing the sample on the PES. Our theoretical results and experimental 1H NMR data (CDCl3) strongly indicate that 3-IAA should exist in a quasicyclic form (III) in a chloroform solution different from AA. Solute–solvent interactions play a key role in O–H and N–H chemical shifts. The strong H-bond formation between the S=O and O–H and N–H groups produces large chemical shift value THAT masquerades the identification of dimer formation in DMSO solution based on 1H NMR chemical shift changes. However, analysis of 13C NMR and relative energy DFT-PCM-nDMSO results strongly indicate the presence of parallel ring interacting dimer having OH…benzene ring bond (VI). There can be a competition between solute–solute and solute–solvent interactions, and polar DMSO solvent can break the quasicyclic dimers (III and IV) intermolecular O–H…O and N–H…O bonds yielding two solvated monomeric species hydrogen bonded to O=S(CH3)2 groups, what may take place for other organic molecules in solution. However, it did not happen for the π–π interacting dimers and structure VI survived in DMSO solution.\u0000 </div>","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":"63 4","pages":"292-313"},"PeriodicalIF":1.4,"publicationDate":"2025-01-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143046566","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Increasing the Orthogonality of 4-Pyridiniophenols: An NMR Study of Their Solvatomagnetism 增加4-吡啶苯酚的正交性：其溶剂磁性的核磁共振研究。

IF 1.4 3区化学

Magnetic Resonance in Chemistry Pub Date : 2025-01-23 DOI: 10.1002/mrc.5512

Fabián Martínez-Gómez, Marcos Caroli Rezende, Valentina Rodríguez-Huenchún, Rodrigo Ormazábal-Toledo

引用次数: 0

Hyphenation of 2D NMR With Hydrogenative PHIP 二维核磁共振与氢化PHIP的连字符。

IF 1.4 3区化学

Magnetic Resonance in Chemistry Pub Date : 2025-01-22 DOI: 10.1002/mrc.5510

Bono O. Jimmink, Marco Tessari, Arno P. M. Kentgens

引用次数: 0

Probing Spatial Proximities Between Protons of Collagen Protein in Native Bone Using 2D 1H Multiple Quantum Experiments Under Fast MAS NMR 利用快速MAS核磁共振二维1H多重量子实验探测天然骨中胶原蛋白质子间的空间接近度。

IF 1.4 3区化学

Magnetic Resonance in Chemistry Pub Date : 2025-01-01 DOI: 10.1002/mrc.5508

Bijaylaxmi Patra, Vipin Agarwal, Yusuke Nishiyama, Neeraj Sinha

{"title":"Probing Spatial Proximities Between Protons of Collagen Protein in Native Bone Using 2D 1H Multiple Quantum Experiments Under Fast MAS NMR","authors":"Bijaylaxmi Patra, Vipin Agarwal, Yusuke Nishiyama, Neeraj Sinha","doi":"10.1002/mrc.5508","DOIUrl":"10.1002/mrc.5508","url":null,"abstract":"<div>\u0000 \u0000 In solid-state nuclear magnetic resonance (ssNMR) spectroscopy, fast magic angle spinning (MAS) is a potent technique that efficiently reduces line broadening and makes it possible to probe structural details of biological systems in high resolution. However, its utilization in studying complex heterogeneous biomaterials such as bone in their native state has been limited. The present study has demonstrated the feasibility of acquiring two-dimensional (2D) 1H-1H correlation spectra for native bone using multiple-quantum/single-quantum correlation experiments (MQ/SQ) at fast MAS (70 kHz). This method uncovered distinct 1H–1H dipolar coupling networks involving long-chain charged residues of collagen protein, highlighting their role in maintaining the stability of the collagen triple helix. Our study opens up new avenues for 1H-detected multi-quantum-based experiments at fast MAS on native collagen-containing biological systems to explore their complex heterogeneous structural details more efficiently.\u0000 </div>","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":"63 3","pages":"268-274"},"PeriodicalIF":1.4,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142915475","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

NMR Spectroscopic Reference Data of Synthetic Cannabinoids Sold on the Internet 互联网上销售的合成大麻素的 NMR 光谱参考数据。

IF 1.4 3区化学

Magnetic Resonance in Chemistry Pub Date : 2025-01-01 DOI: 10.1002/mrc.5498

Eva-Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva-Maria Pferschy-Wenzig, Olaf Kunert

{"title":"NMR Spectroscopic Reference Data of Synthetic Cannabinoids Sold on the Internet","authors":"Eva-Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva-Maria Pferschy-Wenzig, Olaf Kunert","doi":"10.1002/mrc.5498","DOIUrl":"10.1002/mrc.5498","url":null,"abstract":"Besides classic illegal drugs, numerous designer drugs, also called new psychoactive substances (NPSs), are available on the global drug market. One of the biggest and fastest-growing substance classes comprises the synthetic cannabinoids. According to the European Monitoring Centre for Drugs and Drug Addiction (EMCDDA), 254 out of 950 monitored substances belong to this group of NPS, with 9 new cannabinoids registered for the first time in 2023. For their purchase, it is not necessary to use the dark web. Due to the structural differences compared to the illegal Δ9-THC (delta-9-tetrahydrocannabinol), the legal status changes and the synthetic cannabinoids are available via clear web pages. They come as powders or dissolved and sprayed onto non-psychoactive layers such as cannabidiol hemp, industrial hemp or also on other plant material like herbal tea mixtures or dried flowers. These adulterated plant parts can be smoked as a substitute to the psychoactive and in many countries illegal Δ9-THC-containing hemp. The main task of this project was to check the identity of online available synthetic cannabinoid samples and to generate experimental data using a combination of gas and liquid chromatography with mass spectrometric detection and NMR-based structure elucidation. In total, 25 substances in solid state were bought from various online shops. They turned out to be 21 synthetic cannabinoids after analysis, including 13 with no or incomplete experimental NMR data available in the literature and one, CH-PIATA, which has not been mentioned in literature yet. More than 50% of the acquired substances were falsely declared.","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":"63 3","pages":"241-255"},"PeriodicalIF":1.4,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mrc.5498","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142915473","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Experimental and Computational NMR Studies of Large Alkaloids Exemplified With Vindoline Trimer: Advantages and Limitations 以Vindoline三聚体为例的大型生物碱的实验和计算核磁共振研究：优点和局限性。

IF 1.4 3区化学

Magnetic Resonance in Chemistry Pub Date : 2025-01-01 DOI: 10.1002/mrc.5502

Valentin A. Semenov, Sergey V. Zinchenko, Georges Massiot, Leonid B. Krivdin

引用次数: 0

DFT Calculations of 1H and 13C NMR Chemical Shifts of Hydroxy Secondary Oxidation Products of Geometric Isomers of Conjugated Linoleic Acid Methyl Esters: Structures in Solution and Revision of NMR Assignments 共轭亚油酸甲酯几何异构体羟基二次氧化产物1H和13C NMR化学位移的DFT计算：溶液中的结构和核磁共振赋值的修正。

IF 1.4 3区化学

Magnetic Resonance in Chemistry Pub Date : 2024-12-26 DOI: 10.1002/mrc.5506

Themistoklis Venianakis, Michael G. Siskos, Ioannis P. Gerothanassis

{"title":"DFT Calculations of 1H and 13C NMR Chemical Shifts of Hydroxy Secondary Oxidation Products of Geometric Isomers of Conjugated Linoleic Acid Methyl Esters: Structures in Solution and Revision of NMR Assignments","authors":"Themistoklis Venianakis, Michael G. Siskos, Ioannis P. Gerothanassis","doi":"10.1002/mrc.5506","DOIUrl":"10.1002/mrc.5506","url":null,"abstract":"Detailed DFT studies of 1H and 13C NMR chemical shifts of hydroxy secondary oxidation products of various geometric isomers of conjugated linolenic acids methyl esters are presented. Several low energy conformers were identified for model compounds of the central dienenol OH moiety, which were found to be practically independent on the various functionals and basis sets used. This greatly facilitated the minimization process of the geometric isomers of conjugated linolenic acids methyl esters. Several regularities of the literature experimental 1H and 13C chemical shifts were reproduced very accurately with the computational chemical shifts of the Gibbs low energy DFT optimized conformers, after a Boltzmann analysis. δ(13C) and δ(1H) of the methine CH-OH group are highly diagnostic for the trans/trans and cis/trans geometric isomerism of the adjacent double bond. δ(13C) of the –CH2– group adjacent to the terminal double bond of the conjugated system strongly depend on the cis/trans geometric isomerism of this bond and, thus, could be of importance in structural analysis. Ambiguities in the reported literature resonance assignments of olefinic carbons had been resolved. Computational δ(1H) and δ(13C) can be utilized for the identification of geometric isomerism and structural and conformational elucidation of hydroxy derivatives of conjugated linoleic acids and their ester derivatives.","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":"63 3","pages":"227-240"},"PeriodicalIF":1.4,"publicationDate":"2024-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142895749","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Cross-Correlation Between 11B Quadrupole and 11B-19F Dipole–Dipole Coupling in BF2 Groups BF2群中11B四极子与11B- 19f偶极子-偶极子耦合的相互关系

IF 1.4 3区化学

Magnetic Resonance in Chemistry Pub Date : 2024-12-20 DOI: 10.1002/mrc.5507

Franziska Rüttger, Dominik Franke, Jannik Probst, Xiaobai Wang, Dietmar Stalke, Michael John

引用次数: 0

Computational NMR Structural Revision of Marinoaziridines A and B marinoaziridina和B的计算核磁共振结构修正。

IF 1.4 3区化学

Magnetic Resonance in Chemistry Pub Date : 2024-12-20 DOI: 10.1002/mrc.5505

Armando Navarro-Vázquez

引用次数: 0

Unlocking the Chemical Diversity of Plant Catharanthus roseus: Nuclear Magnetic Resonance Spectroscopy Approach 解开玫瑰花植物化学多样性：核磁共振波谱方法。

IF 1.4 3区化学

Magnetic Resonance in Chemistry Pub Date : 2024-12-19 DOI: 10.1002/mrc.5504

Upasna Gupta, M. P. Kavya, K. Jayalakshmi, Neeraj Sinha

{"title":"Unlocking the Chemical Diversity of Plant Catharanthus roseus: Nuclear Magnetic Resonance Spectroscopy Approach","authors":"Upasna Gupta, M. P. Kavya, K. Jayalakshmi, Neeraj Sinha","doi":"10.1002/mrc.5504","DOIUrl":"10.1002/mrc.5504","url":null,"abstract":"<div>\u0000 \u0000 Catharanthus roseus, also known as Madagascar periwinkle, is a perennial plant renowned for its extensive pharmacological properties. It produces vital chemotherapeutic compounds, including vinblastine and vincristine, and exhibits anti-inflammatory, antidiabetic, and antioxidant activities. In this study, we utilized a range of two-dimensional (2D) nuclear magnetic resonance (NMR) techniques, such as 1H–1H correlation spectroscopy (COSY), 1H–1H J-resolved NMR, and 1H–13C heteronuclear single quantum coherence (HSQC) sensitivity-enhanced NMR spectroscopy, to identify key metabolites in C. roseus leaf extracts. Given the presence of numerous metabolites with closely spaced multiplet resonances, the 1H NMR spectra often exhibit significant signal overlap, making metabolite identification difficult or even impossible. However, the use of 2D NMR techniques effectively overcame this challenge, allowing for the precise identification of important alkaloids, such as vindoline, vinblastine, serpentine, and ajmalicine, along with essential metabolites like organic acids, amino acids, and carbohydrates. The extract contained a variety of bioactive compounds, including organic acids crucial for the tricarboxylic acid (TCA) cycle, branched-chain amino acids vital for metabolic functions, and alkaloids with substantial therapeutic potential. This comprehensive study underscores the continued significance of C. roseus in both traditional and modern medicine, emphasizing its intricate metabolic network and its potential in the development of novel therapeutics.\u0000 </div>","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":"63 3","pages":"205-215"},"PeriodicalIF":1.4,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142864328","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0