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CHEMICAL ENGINEERING SCIENCE · 2012 · IF 2.431

Prediction of vapor–liquid equilibria of alcohol+hydrocarbon systems by 1H NMR spectroscopy

Yingjie Xu,Wu Qian,Qiongqiong Gao,Haoran Li

The 1 H NMR chemical shifts of alcohol+hydrocarbon systems over the whole concentration range at 298.15   K were measured. Based on the concept of local composition (LC), the concentration-dependent 1 H NMR chemical shift data of the OH and CH groups for 13 alcohol+hydrocarbon systems were correlated with only one energy parameter, respectively. Using the parameters obtained from the spectra alone, the isothermal and isobaric vapor–liquid equilibria (VLE) data of the above-mentioned alcohol+hydrocarbon systems were predicted with satisfactory results. By this way, the spectroscopic information can be used to predict VLE data of alcohol+hydrocarbon systems directly.

研究领域: 化学 · 物理化学
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SYNTHESIS-STUTTGART · 2014 ·Vol. 46 ·期 05 ·621-628 · IF 2.443

One-Pot Synthesis of Polysubstituted 3-Amino-2-oxo-2,7-dihydro-1H-azepines

Shengrong Liao,Chun Qin,Peifen Yao,Jinsheng Li,Xuefeng Zhou,Junfeng Wang,Zhishu Huang,Yonghong Liu

A facile and efficient synthesis of novel seven-membered heterocyclic derivatives containing 3-aminoazepan-2-one backbone is described using 1,4-protected piperazine-2,5-diones and alkynes as starting materials. The reaction may undergo Michael­ addition, unusual nucleophilic attack to an amide group, and keto–enol tautomerization. The reaction showed different reactivity when using substrates with different protecting groups: it had higher efficiency when using either alkanoyl-protecting group with cesium carbonate as the base, or benzoyl-protecting group with triethylamine as the base, but no reaction when using benzyl or allyl protecting groups with a variety of bases (Et3N, DBU, K2CO3, Cs2CO3, KHCO3, CsHCO3, and KOt-Bu).

CAS / MDL: 7789-78-8
研究领域: 有机化学 · 药物化学
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MATERIALS LETTERS · 2022 · IF 3.574

Femtosecond laser fabrication and chemical coating of anti-corrosion ethylene-glycol repellent aluminum surfaces

Yu Liu,Gan Yuan,Chunlei Guo,Chi-Vinh Ngo,Wei Li

Ethylene glycol (EG) is widely used as a cooling agent in factories, aviation, and automobiles. However, its corrosive nature can create significant damage and reduce the life cycle of devices. This paper compares three different methods to achieve the superhydrophobic anti-corrosion aluminum surfaces for working in an engine coolant environment. The methods are combinations between femtosecond laser fabrication and chemical coatings using Polydimethylsiloxane (PDMS) and Triethoxy-1H,1H,2H,2H-tridecafluoro-n-octylsilane (TTFOS). All the samples show superhydrophobicity with contact angles greater than 150°, and sliding angles smaller than 10°. The superhydrophobic surface (SHS) show the best corrosion rate up to three orders of magnitude compared to flat surfaces when working in an engine coolant environment. Moreover, corrosion inhibition efficiencies of the fabricated surfaces impress the best results greater than 98%. The anti-corrosion behavior of the SHS is explained. After comparing the performances of the surfaces fabricated by three methods, the most suitable method is proposed to produce anti-corrosion aluminum surfaces for applications using engine coolant as an environment.

CAS / MDL: 112945-52-5
研究领域: 材料科学 · 表面工程 · 腐蚀科学 · 化学工程
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Revista Brasileira de Farmacognosia-Brazilian Journal of Pharmacognosy · 2020 ·Vol. 30 ·期 1 ·28-33 · IF 1.407

1H NMR Quantification of Polydatin and Emodin in Huganning, a Chinese Patent Herbal Medicine

Wang Cong,Zhang Pengpeng,Zhang Xiuli,Yu Mingming,Lv Zhihua

Huganning, a Chinese patent medicine, has been used in clinical practice for the treatment of hepatitis in China for more than 20 years, and its main physiologically active components are polydatin and emodin. In this study, a rapid and accurate proton nuclear magnetic resonance method for the quantification of these constituents was developed. 4-Nitrochlorobenzene was selected as an internal standard, and the signals for polydatin at δ 6.44 ppm and emodin at δ 7.54 ppm were chosen for the quantification. Validation of the method was performed in terms of specificity, precision, and stability. The results indicated that the method was precise and in line with the China Food and Drug Administration guidance. The method has been successfully applied to characterize tablets and capsules obtained from six pharmaceutical companies. This study indicated that the rapid 1 H NMR method is more suitable for the quality control of Huganning than the high-performance liquid chromatography method. Graphical Abstract

研究领域: 药学 · 中药学
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ACS Applied Materials & Interfaces · 2026 ·Vol. 18 ·期 29 ·39757-39770 · IF 7.8

Biomineralization-Derived Gadolinium Nanoparticles for Dual-Modal 1H/19F MRI-Guided Photodynamic Tumor Therapy

Si Tingzhao,Li Tuohuan,Xiao Wenqing,Wang Kai,Pan Yue,Zhu Yuyu,Cao Zhong

The integration of conventional 1 H MRI with heteronuclear 19 F MRI enables the concurrent acquisition of complementary anatomical and molecular imaging information using a single instrument. Here, we report a T 1 -T 2 dual-modal MRI platform based on gadolinium-albumin (Gd-BSA) nanostructures synthesized through a biomimetic mineralization strategy. To endow multifunctionality, perfluoropentaphenyl-15-crown-5 ether (PFCE) and the photosensitizer IR780 were coencapsulated, yielding the theranostic probe IR780@PFCE@Gd-BSA (IPGB). IPGB exhibited strong 19 F MRI signals and T 1 -T 2 contrast enhancement on clinical and preclinical MRI systems (1.5, 3.0, and 9.4 T), confirming its potential for 1 H/ 19 F multimodal imaging. Beyond imaging, IPGB exhibited superior photodynamic therapy (PDT) efficacy compared with free IR780. In vivo , IPGB achieved passive tumor accumulation with prolonged retention, enabled high-resolution multimodal MRI, and significantly suppressed breast tumor growth after PDT. Collectively, these results highlight IPGB as a viable multifunctional nanoplatform for cancer diagnosis, real-time multimodal imaging, and image-guided therapy.

CAS / MDL: 13450-84-5 5471-63-6
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JOURNAL OF MOLECULAR LIQUIDS · 2019 · IF 4.561

Interaction between environmental contaminant PFOA and PAMAM in water: 19F and 1H NMR studies

Caifang Ning,Hui Ma,Christian Marcus Pedersen,Hui Chang,Yingxiong Wang,Yan Qiao

Perfluorooctanoic acid (PFOA) is a persistent environmental contaminant with serious negative health effects, and removal of it from water is therefore highly relevant for environmental safety. In this paper, poly(amidoamine) (PAMAM) dendrimers have been proposed as hosts for the PFOA in order to remove it from aqueous solutions. The different aggregate structures for PAMAM-PFOA complexes with increase of −COO − /−NH 3 + molar ratios were proposed on the basis NMR titrations using 19 F NMR and further analyzed by the relaxation and diffusion measurements. It is suggested that PFOA micelles are transferred to the bilayer with increasing PAMAM concentration. Moreover, the protonated surface amine groups of PAMAM contribute to reduce the critical aggregation concentration (CAC) of PFOA. The study shows that the main driving force for interaction between PAMAM and PFOA is ionic interaction. This research will serve as a starting-point for removing the fluorinated contamination by using PAMAM dendrimers.

研究领域: 环境科学 · 化学
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Applied Sciences-Basel · 2019 ·Vol. 9 ·期 11 ·2240 · IF 2.217

The Antifungal Potential of Carvacrol against Penicillium Digitatum through 1H-NMR Based Metabolomics Approach

Chunpeng Wan,Yuting Shen,Muhammad Farrukh Nisar,Wenwen Qi,Chuying Chen,Jinyin Chen

Carvacrol (5-Isopropyl-2-methylphenol), a volatile oil constituent, mainly exists in Labiaceae family plants. Carvacrol has long been studied for its natural antifungal potential and food preservative potential. However, its exact mode of action, especially againstPenicillium digitatum(P. digitatum), remains unexplored. Herein, a1H-NMR-based metabolomic technique was used to investigate the antifungal mechanism of carvacrol againstP. digitatum. The metabolomic profiling data showed that alanine, aspartate, glutamate, and glutathione metabolism were imbalanced in the fungal hyphae. A strong positive correlation was seen between aspartate, glutamate, alanine, and glutamine, with a negative correlation among glutathione and lactate. These metabolic changes revealed that carvacrol-induced oxidative stress had disturbed the energy production and amino acid metabolism ofP. digitatum. The current study will improve the understanding of the metabolic changes posed by plant-based fungicides in order to control citrus fruit green mold caused byP. digitatum. Moreover, the study will provide a certain experimental and theoretical basis for the development of novel citrus fruit preservatives.

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JOURNAL OF ORGANIC CHEMISTRY · 2025 · IF 3.6

EDA Complex Initiated C–H Difluoroalkylation of Quinoxalin-2(1H)-ones with Fluoroalkyl Bromides

Huanhuan Cui,Chunyu Hu,Xiulin Qiao,Tiesheng Shi,Chao Chen,Wei Wei,Zu-Li Wang,Zhuoming Ma

An efficient visible-light-induced EDA strategy has been developed for constructing 3-difluoroalkylated quinoxalin-2(1H)-ones through the C–H difluoroalkylation of quinoxalin-2(1H)-ones with fluoroalkyl bromides. This transformation could provide a series of 3-difluoroalkylated quinoxalin-2(1H)-ones in moderate to good yields under mild and metal-free conditions. Mechanistic studies revealed that the formation of the EDA complex between fluoroalkyl bromide and TMEDA was essential to initiate this transformation.

研究领域: 有机化学 · 药物化学 · 光氧化还原催化
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FOOD CHEMISTRY · 2017 · IF 4.529

1H NMR combined with chemometrics for the rapid detection of adulteration in camellia oils

Ting Shi,MengTing Zhu,Yi Chen,XiaoLi Yan,Qian Chen,XiaoLin Wu,Jiangnan Lin,Mingyong Xie

Proton nuclear magnetic resonance ( 1 H NMR) and chemometrics were employed to detect the adulteration of camellia oil (CAO) with 3 different cheap vegetable oils. With the intensity of 15 selected 1 H NMR signals as input variables, principal component analysis (PCA) showed good group clustering results for pure and nonpure CAO, but unsatisfied identification accuracy for the adulterated oil types, indicating relatively small difference among those oils. Whereas these difference could be revealed by orthogonal projection to latent structures discriminant analysis (OPLS-DA), with identification accuracy higher than 90%. Partial least squares (PLS) was further applied for the prediction of adulteration level in CAO. With less than 6 variables screened out by variable importance in the projection (VIP) scores as potential key markers, the developed PLS models showed better accuracy. The prediction results for 10 hold-out samples also confirmed that this method was accurate and fast for the detection of CAO adulteration.

研究领域: 食品科学 · 分析化学 · 食品安全 · 代谢组学 · 油脂化学
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BIOORGANIC & MEDICINAL CHEMISTRY · 2013 · IF 2.903

Design and synthesis of 3,5-diaryl-4,5-dihydro-1H-pyrazoles as new tyrosinase inhibitors

Zhixuan Zhou,Jiaru Zhuo,Sujun Yan,Lin Ma

In this study, twenty 3,5-diaryl-4,5-dihydro-1 H -pyrazole derivatives with hydroxyl(s) ( 1a – 1p , 2a – 2d ) were synthesized and their inhibitory activity on mushroom tyrosinase was examined. The results showed that among these compounds, 1-(5-(3,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-4,5-dihydro-1 H -pyrazol-1-yl)ethanone 1d was found to be the most potent tyrosinase inhibitor with IC 50 value of 0.301   μM. Kinetic study revealed that these compounds were competitive inhibitors of tyrosinase and their structure–activity relationships were investigated in this article.

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JOURNAL OF APPLIED POLYMER SCIENCE · 2019 ·Vol. 136 ·期 47 ·48208 · IF 2.188

Cationic organofluorosilicone as deepening agent in the application of dyed polyester fabric

Chengbing Yu,Yilin Lu,Fangfang Wu

Polyester fabrics are usually difficult in dyeing deeply due to their dense structure and high surface refractive index, and deepening finishing is an effective method to obtain dark polyester fabrics. In this article, octamethyl cyclotetrasiloxane (D 4 ), 1,3,5-tris(3,3,3-trifluoropropyl)-methylcyclotrisiloxane (D 3 F), and silane coupling agent KH-902 were used as main monomers to synthesize organic fluorosilicone, and further to prepare cationic organofluorosilicone (COFS) and COFS darkening agent. FTIR and 1 H-NMR were used to characterize the structure of synthetic products. The finishing experiments confirmed that COFS darkening agent had good shade darkening on dyed polyester fabrics with small color change. The optimum conditions of deepening finishing were COFS darkening agent concentration of 20%, the pick-up of 85%, and the curing temperature of 180 °C. After finishing, the dyed fabric had no lowering effect on color fastness, all at grade 4 or above. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019 , 136 , 48208.

研究领域: 材料科学 · 纺织工程 · 有机化学
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JOURNAL OF MOLECULAR STRUCTURE · 2024 · IF 4

NCS-catalyzed synthesis of 2,4,5-triaryl-1H-imidazole and its selective detection of iron ions

Chang Liu,Lu Ren,Jing Wang,Ping Wu,Yanqi Liu,Yujie Shang,Dawei Zhang

In this study, an efficient synthesis of 2,4,5-trisubstituted imidazoles was developed via cyclocondensation starting from o -dione, substituted aromatic aldehyde and ammonium acetate using catalyst NCS, and was characterized by HR-MS, FT-IR, 1 H and 13 C NMR spectroscopy. A novel fluorescence sensor 4-(1 H -phenanthro[9,10- d ]imidazol-2-yl)- N, N -diphenylaniline ( 3bd ) was discovered for the detection of Fe 3+ ions. The probe 3bd exhibited strong blue radiation in solution. In the presence of Fe 3+ ions, a significant fluorescence change of blue light to green light was observed in the EtOH/H 2 O (4/1, v/v) solution of 3bd (Ag + , Al 3+ , Ba 2+ , Ca 2+ , Cd 2+ , Co 2+ , Cr 3+ , Cu 2+ , Fe 2+ , Fe 3+ , Hg 2+ , Mg 2+ , Mn 2+ , Pb 2+ , Sr 2+ , Zn 2+ ). The limits of detection of probe 3bd for Fe 3+ ions was calculated to be as low as 0.70 μ M, and it had excellent anti-interference ability. The probe 3bd complexed with Fe 3+ ions at 1:1, and the complexation constant was 3.93 × 10 4 M −1 . The probe 3bd realized the detection of Fe 2+ oxidation to Fe 3+ , and the pH showed fine stability in the environment between 4.0–7.0, which ensured its potential application prospects. It also showed good reversibility upon addition of EDTA. Furthermore, the viability of 3bd to Fe 3+ had practical application in live cell imaging.

CAS / MDL: 134-81-6 67-68-5 84-11-7
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