Wszystkie pola: NMR spectra - Katalog OPAC zbiorów

Skocz do pozycji: 1.

Tytuł:: Assigning NMR spectra of irregular RNAs by heuristic algorithms
Autorzy:: Szachniuk, M.
Powiązania:: https://bibliotekanauki.pl/articles/201820.pdf
Data publikacji:: 2015
Wydawca:: Polska Akademia Nauk. Czytelnia Czasopism PAN
Tematy:: bioinformatics
NMR
tabu search
beam search
RNA structure
bioinformatyka
wyszukiwarka tabu
wyszukiwarka wiązki
struktura RNA
Opis:: Computer-aided analysis and preprocessing of spectral data is a prerequisite for any study of molecular structures by Nuclear Magnetic Resonance (NMR) spectroscopy. The data processing stage usually involves a considerable dedication of time and expert knowledge to cope with peak picking, resonance signal assignment and calculation of structure parameters. A significant part of the latter step is performed in an automated way. However, in peak picking and resonance assignment a multistage manual assistance is still essential. The work presented here is focused on the theoretical modeling and analyzing the assignment problem by applying heuristic approaches to the NMR spectra recorded for RNA structures containing irregular regions.
Źródło:: Bulletin of the Polish Academy of Sciences. Technical Sciences; 2015, 63, 1; 329-338
0239-7528
Pojawia się w:: Bulletin of the Polish Academy of Sciences. Technical Sciences
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 2.

Tytuł:: Structure parameter correlation of some quinoxaline derivatives through IR and ¹³C NMR spectra
Autorzy:: Thirunarayanan, G.
Muthuvel, I.
Sathiyendiran, V.
Powiązania:: https://bibliotekanauki.pl/articles/412003.pdf
Data publikacji:: 2014
Wydawca:: Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Tematy:: Quinoxalines
IR spectra
NMR spectra
Hammett Correlation
substituent effects
Opis:: A series of 6-substituted quanoxaline derivatives have been synthesized and examined their purities by literature method. The infrared and ^{13>/Sup>C NMR spectral data of these quinoxalines were correlated with Hammett substituent constants, F and R parameters using single and multi-regression analysis. From the results of statistical analysis, the effect of substituents on the spectral frequencies has been studied.}
Źródło:: International Letters of Chemistry, Physics and Astronomy; 2014, 19, 2; 198-207
2299-3843
Pojawia się w:: International Letters of Chemistry, Physics and Astronomy
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 3.

Tytuł:: Assessment of substituent effects on β-naphthyl based isoxazoles by IR and NMR spectra
Autorzy:: Thirunarayanan, G.
Sathiyendiran, V.
Arulkumarn, R.
Sundararrajan, R.
Manikandan, R.
Vanangamud, G.
Powiązania:: https://bibliotekanauki.pl/articles/1194022.pdf
Data publikacji:: 2015
Wydawca:: Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Tematy:: Correlation analysis
IR spectra
NMR spectra
β-naphthyl dihydroisoxazoles
Opis:: A series containing thirteen 3-(2-naphthyl)-5-(substituted phenyl)-4,5-dihydroisoxazole have been synthesized and examined their purities by their data reported earlier. The characteristic infrared νC=N (cm-1) stretches, NMR chemical shifts (δ, ppm) of H4,4׳, H5 protons, C3-5 carbons were assigned and correlated with Hammett substituent constants and Swain-Lupton’s parameters using single and multi- regression analysis. From the results of regression analysis the effect of substituents on the spectral data have been studied.
Źródło:: World Scientific News; 2015, 9; 35-58
2392-2192
Pojawia się w:: World Scientific News
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 4.

Tytuł:: Effect of substituents on 4-(substituted phenyl sulfonamide)benzoic acids by IR and NMR spectra
Autorzy:: Muthuvel, I.
Thirunarayanan, G.
Dineshkumar, S.
Powiązania:: https://bibliotekanauki.pl/articles/1059444.pdf
Data publikacji:: 2019
Wydawca:: Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Tematy:: 4-(substituted phenyl sulfonamide) benzoic acids
Hammett correlations
IR and NMR spectra
Regression analysis
Opis:: About nine 4-(substituted phenyl sulfonamide) benzoic acid derivatives were synthesized by ultrasound irradiation method. The synthesized sulfonamides were characterized by their physical constants and spectroscopic data. The characteristic infrared SOsym, SOasym, NH and CO vibrations (ν, cm-1), the chemical shifts (δ, ppm) of NH and CO of sulfonamides were assigned and correlated with various Hammett substituent constants and Swain-Lupton parameters using single and multi-regression analysis. From the results of the statistical analysis, the effects of substituents on the spectral frequencies were discussed.
Źródło:: World Scientific News; 2019, 128, 2; 216-233
2392-2192
Pojawia się w:: World Scientific News
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 5.

Tytuł:: _1H NMR spectra of trypsin inhibitors from seeds of Cucurbitaceae plants. Resonance signals of methyl groups.
Autorzy:: Siemion, Ignacy
Sobczyk, Katarzyna
Wilusz, Tadeusz
Polanowski, Antoni
Powiązania:: https://bibliotekanauki.pl/articles/1046025.pdf
Data publikacji:: 1984
Wydawca:: Polskie Towarzystwo Biochemiczne
Źródło:: Acta Biochimica Polonica; 1984, 31, 2; 207-215
0001-527X
Pojawia się w:: Acta Biochimica Polonica
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 6.

Tytuł:: Theoretical Investigation of N-Methyl-N-(4-nitrobenzylidene) pyrazine-2-carbohydrazide: Conformational Study, NBO Analysis, Molecular Structure and NMR Spectra
Autorzy:: Günay, N.
Tamer, Ö.
Kuzalic, D.
Avcı, D.
Atalay, Y.
Powiązania:: https://bibliotekanauki.pl/articles/1398702.pdf
Data publikacji:: 2015-03
Wydawca:: Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:: 31.15.A-
31.15.ae
31.15.E-
33.25.+k
31.50.Bc
Opis:: The crystal structure determination of the methylated pyrazine-2-carbohydrazide derivative, namely N-methyl-N'-(4-nitrobenzylidene)pyrazine-2-carbohydrazide were optimized to obtain its molecular geometric structure and electronic structures at the Hartree-Fock and density functional theory levels (B3LYP) with 6-311G(d,p) and 6-311++G(d,p) basis sets, using Gaussian 09W programme. The $\text{}^{1}H$ and $\text{}^{13}C$ nuclear magnetic resonance chemical shifts of the title molecule were calculated by using the gauge independent atomic orbital, continuous set of gauge transformations and individual gauges for atoms in molecules methods and were also compared with experimental values. The electronic properties high occupied and low unoccupied molecular orbitals energies were calculated and analyzed. Potential energy surface scan, natural population analysis and Mulliken atomic charges were investigated using theoretical calculations. A detailed molecular picture and intermolecular interactions arising from hyperconjugative interactions and charge delocalization of the molecule were analyzed using natural bond orbital analysis.
Źródło:: Acta Physica Polonica A; 2015, 127, 3; 701-710
0587-4246
1898-794X
Pojawia się w:: Acta Physica Polonica A
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 7.

Tytuł:: NMR Spectral correlations in some Tröger’s bases
Autorzy:: Thirunarayanan, G
Suresh, M.
Powiązania:: https://bibliotekanauki.pl/articles/412650.pdf
Data publikacji:: 2014
Wydawca:: Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Tematy:: tröger’s bases
NMR spectra
hammett correlations
substituent effects
Opis:: Some Tröger’s bases have been synthesised from substituted anilines and paraformaldehyde in presence of Lewis acid catalyst such as anhydrous AlCl3, through electrophilic substitution reaction. The purities of these Tröger’s bases have been checked by their physical constants and spectroscopic data published earlier in the literature. The NMR chemical shift (δ, ppm) of methylene protons and carbon were assigned. The assigned methylene protons and carbon chemical shifts (δ, ppm) of synthesised Tröger’s bases have been correlated with Hammett substituent constants, F and R parameters using single and multi-regression analyses. From the results of statistical analyses, the effects of substituent on methylene protons and carbon were discussed.
Źródło:: International Letters of Chemistry, Physics and Astronomy; 2014, 4; 1-11
2299-3843
Pojawia się w:: International Letters of Chemistry, Physics and Astronomy
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 8.

Tytuł:: Synthesis, spectral correlation analysis and evaluation of biological activities of some substituted hydrazones
Autorzy:: Vijayakumar, Renganathan
Senbagam, Rajamohan
Rajarajan, Murugan
Balaji, Selvaraj
Manikandan, Venkatesan
Vanangamudi, Ganesan
Thirunarayanan, Ganesamoorthy
Powiązania:: https://bibliotekanauki.pl/articles/764124.pdf
Data publikacji:: 2015
Wydawca:: Uniwersytet Marii Curie-Skłodowskiej. Wydawnictwo Uniwersytetu Marii Curie-Skłodowskiej
Tematy:: Hydrazones
UV
IR & NMR spectra
Correlation analysis
Antimicrobial activities
Opis:: Some novel substituted hydrazone derivatives of amino guanidine have been synthesized with different substituted benzaldehydes by condensation method. The synthesized hydrazones were characterized by their physical constants, UV, IR and NMR spectra. The spectral data have been correlated with Hammett substituent constants and Swain–Lupton parameters. From the result of statistical analysis, the effects of substituents on the spectral data have been predicted. The antimicrobial activities of these synthesized hydrazone compounds have been screened by Bauer-Kirby method using human pathogenic bacteria and fungal species. The antimicrobial activities of all synthesized hydrazone compounds have shown significant activity.
Źródło:: Annales Universitatis Mariae Curie-Skłodowska, sectio AA – Chemia; 2015, 70, 2
2083-358X
Pojawia się w:: Annales Universitatis Mariae Curie-Skłodowska, sectio AA – Chemia
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 9.

Tytuł:: Hammett spectral correlations in benzofuranyl flavonols
Autorzy:: Thirunarayanan, G.
Sekar, K. G.
Powiązania:: https://bibliotekanauki.pl/articles/412326.pdf
Data publikacji:: 2014
Wydawca:: Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Tematy:: Benzofuranyl flavonols
Hammett equation
IR spectra
NMR spectra
Regression analysis
Opis:: A series containing eleven benzofuranyl flavonols have been prepared by cyclization of 3-hydroxybenzofuranyl chalcones with 30 % hydrogen peroxide in the presence of sodium bicarbonate. The synthesized flavonols were characterized by their physical constants, analytical and spectroscopic data. The infrared spectral νOH, CO stretches(cm-1), NMR chemical shifts of OH, CO(δ, ppm) of these flavonols were assigned and correlated with Hammett substituent constants, F and R parameters using single and multi linear regression analysis. From the results of statistical analyses, the effects of substituents on the above group frequencies were discussed.
Źródło:: International Letters of Chemistry, Physics and Astronomy; 2014, 6; 39-47
2299-3843
Pojawia się w:: International Letters of Chemistry, Physics and Astronomy
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 10.

Tytuł:: Synthesis, spectral (FT-IR, 1H and 13C NMR) and antimicrobial studies some of (E)-2-(2-((aryl)(phenyl)methylene)hydrazinyl)benzo[d] thiazole
Autorzy:: Manikandan, S.
Thirunarayanan, G.
Powiązania:: https://bibliotekanauki.pl/articles/1177421.pdf
Data publikacji:: 2018
Wydawca:: Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Tematy:: Aryl hydrazone
IR and NMR spectra
antibacterial and antifungal activities
Opis:: A series of (E)-2-(2-((aryl)(phenyl)methylene)hydrazinyl)benzo[d] thiazole compounds by condensation of substituted benzophenone with 2-hydrazinobenzothizol in the presence acetic acid. The synthesized compounds 1-6 were characterized by elemental, FT-IR, 1H and 13C NMR spectral data. From the IR and NMR spectra, the characteristic frequencies were assigned and the data used for confirmation of the formation hydrazones 1-6. All compounds were screened for their preliminary antibacterial and antifungal activities. The methoxy substituted compound 6 shows good antibacterial activity against their bacterial strains within the agreed mm of zone of inhibition. The methyl (5) and methoxy (6) substituted hydrazones show good antifungal activities against their fungal strains.
Źródło:: World Scientific News; 2018, 103; 1-18
2392-2192
Pojawia się w:: World Scientific News
Dostawca treści:: Biblioteka Nauki

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