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Wyszukujesz frazę "1H-NMR" wg kryterium: Wszystkie pola

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    Wyświetlanie 1-3 z 3
    Tytuł:
    Identification of 2-[2-nitro-4-(trifluoromethyl)benzoyl]- cyclohexane-1,3-dione metabolites in urine of patients suffering from tyrosinemia type I with the use of 1H and 19F NMR spectroscopy
    Autorzy:
    Szczeciński, Przemysław
    Lamparska, Diana
    Gryff-Keller, Adam
    Gradowska, Wanda
    Powiązania:
    https://bibliotekanauki.pl/articles/1040682.pdf
    Data publikacji:
    2008
    Wydawca:
    Polskie Towarzystwo Biochemiczne
    Tematy:
    tyrosinemia
    NMR
    NTBC metabolites
    Opis:
    Organic extracts of six urine samples from children treated with nitisinone, a medicine against tyrosinemia type I, were investigated by 1H and 19F NMR spectroscopy. The presence of unchanged 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione (NTBC), 6-hydroxy-2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione (NTBC-OH) and 2-nitro-4-trifluoromethylbenzoic acid (NTFA) as well as a few other unidentified compounds containing CF3 group was documented.
    Źródło:
    Acta Biochimica Polonica; 2008, 55, 4; 749-752
    0001-527X
    Pojawia się w:
    Acta Biochimica Polonica
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    FT-IR, FT-Raman, NMR and U-V Spectral investigation: Computation of vibrational frequency, chemical shifts and electronic structure calculations of 1-bromo-4-nitrobenzene
    Autorzy:
    Shakila, G.
    Saleem, H.
    Sundaraganesan, N.
    Powiązania:
    https://bibliotekanauki.pl/articles/1178760.pdf
    Data publikacji:
    2017
    Wydawca:
    Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
    Tematy:
    DFT
    FT-IR
    FT-Raman
    HOMO-LUMO and MEP
    NMR
    UV analysis
    Opis:
    The FT-IR and FT-Raman spectra of 1-bromo-4-nitrobenzene (1B4NB) have been recorded in the range 400-4000 cm-1 and 100-4000 cm-1 respectively. Also the NMR and UV-VIS spectra of 1B4NB have been recorded and analyzed. The molecular structures, fundamental vibrational frequencies and intensity of the vibrational bands are investigated and interpreted theoretically with the use of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) with basis sets 6-31+G(d,p) and 6-311++G(d,p). The vibrational wave number assignments were made from potential energy distribution (PED) calculations using Veda program. The simulated vibrational spectra of the molecule show excellent agreement with the experimental spectra. The hyper conjugative interaction energy (E)2 and electron densities of donor (i) and acceptor (j) bonds were calculated using NBO analysis. The energy gap of the molecule was found using HOMO and LUMO calculation. The electronic transition was studied using UV-Visible analysis of the title molecule with B3LYP/6-311++G (d,p) level of basis set. The microscopic Non-linear optical behavior, the molecular electrostatic potential (MEP), chemical descriptors and thermo dynamical properties of the title compound were also calculated. In addition, the 1H and 13C NMR chemical shifts values of 1B4NB in the ground state for B3LYP/ 6-311++G (d,p) basis set were also calculated using Gauge independent atomic orbital (GIAO) method.
    Źródło:
    World Scientific News; 2017, 61, 2; 150-185
    2392-2192
    Pojawia się w:
    World Scientific News
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Differences in metabolic profiles of planktonic and biofilm cells in Staphylococcus aureus - 1H Nuclear Magnetic Resonance search for candidate biomarkers
    Autorzy:
    Junka, Adam
    Deja, Stanisław
    Smutnicka, Danuta
    Szymczyk, Patrycja
    Ziółkowski, Grzegorz
    Bartoszewicz, Marzenna
    Młynarz, Piotr
    Powiązania:
    https://bibliotekanauki.pl/articles/1039470.pdf
    Data publikacji:
    2013
    Wydawca:
    Polskie Towarzystwo Biochemiczne
    Tematy:
    Staphylococcus aureus
    biofilm
    NMR
    metabolomics
    glycine-betaine
    Opis:
    Staphylococcus aureus is responsible for many types of infections related to biofilm presence. As the early diagnostics remains the best option for prevention of biofilm infections, the aim of the work presented was to search for differences in metabolite patterns of S. aureus ATCC6538 biofilm vs. free-swimming S. aureus planktonic forms. For this purpose, Nuclear Magnetic Resonance (NMR) spectroscopy was applied. Data obtained were supported by means of Scanning Electron Microscopy, quantitative cultures and X-ray computed microtomography. Metabolic trends accompanying S. aureus biofilm formation were found using Principal Component Analysis (PCA). Levels of isoleucine, alanine and 2,3-butanediol were significantly higher in biofilm than in planktonic forms, whereas level of osmoprotectant glycine-betaine was significantly higher in planktonic forms of S. aureus. Results obtained may find future application in clinical diagnostics of S. aureus biofilm-related infections.
    Źródło:
    Acta Biochimica Polonica; 2013, 60, 4; 701-706
    0001-527X
    Pojawia się w:
    Acta Biochimica Polonica
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
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