N7- and N9-substituted purine derivatives: a 15N NMR study

J 2002

N7- and N9-substituted purine derivatives: a 15N NMR study

MAREK, Radek, Jiří BRUS, Jaromír TOUŠEK, Lajos KOVÁCS, Dana HOCKOVÁ et. al.

Základní údaje

Originální název

N7- and N9-substituted purine derivatives: a 15N NMR study

Autoři

MAREK, Radek (203 Česká republika, garant, domácí), Jiří BRUS (203 Česká republika), Jaromír TOUŠEK (203 Česká republika, domácí), Lajos KOVÁCS (348 Maďarsko) a Dana HOCKOVÁ (203 Česká republika)

Vydání

Magnetic Resonance in Chemistry, West Sussex, John Wiley & Sons, Ltd. 2002, 0749-1581

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Velká Británie a Severní Irsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

DOI: 10.1002/mrc.1020

Impakt faktor

Impact factor: 0.994

Kód RIV

RIV/00216224:14310/02:00005585

Organizační jednotka

Přírodovědecká fakulta

DOI

http://dx.doi.org/10.1002/mrc.1020

Klíčová slova anglicky

NMR; 1H NMR; 15N NMR; isotropic chemical shifts; shift tensor; regio-isomerism; purine; quantum-chemical calculation

Štítky

15N NMR, 1H NMR, isotropic chemical shifts, NMR, purine, quantum-chemical calculation, regio-isomerism, shift tensor

Změněno: 25. 4. 2014 17:43, prof. RNDr. Radek Marek, Ph.D.

Anotace

V originále

The 15N NMR chemical shifts of N7- and N9-purine derivatives were investigated systematically at the natural abundance level of the 15N isotope. The NMR chemical shifts were determined and assigned using GSQMBC, GHMBC, GHMQC, and GHSQC experiments in solution. 15N CP/MAS data were recorded for selected compounds in order to study the principal values of the 15N chemical shifts. Geometric parameters obtained by using RHF/6-31G** and single-crystal X-ray structural analysis were used to calculate the chemical-shielding constants (GIAO and IGLO) which were then used to assign the nitrogen resonances observed in the solid-state NMR spectra and to determine the orientation of the principal components of the shift tensors.

Návaznosti

LN00A016, projekt VaV

Název: BIOMOLEKULÁRNÍ CENTRUM

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Biomolekulární centrum

Citovat

MAREK, Radek, Jiří BRUS, Jaromír TOUŠEK, Lajos KOVÁCS a Dana HOCKOVÁ. N7- and N9-substituted purine derivatives: a 15N NMR study. Magnetic Resonance in Chemistry. West Sussex: John Wiley & Sons, Ltd., 2002, roč. 40, č. 5, s. 353-360. ISSN 0749-1581. Dostupné z: https://dx.doi.org/10.1002/mrc.1020.

@article{400371,
   author = {Marek, Radek and Brus, Jiří and Toušek, Jaromír and Kovács, Lajos and Hocková, Dana},
   article_location = {West Sussex},
   article_number = {5},
   doi = {http://dx.doi.org/10.1002/mrc.1020},
   keywords = {NMR; 1H NMR; 15N NMR; isotropic chemical shifts; shift tensor; regio-isomerism; purine; quantum-chemical calculation},
   language = {eng},
   issn = {0749-1581},
   journal = {Magnetic Resonance in Chemistry},
   title = {N7- and N9-substituted purine derivatives: a 15N NMR study},
   url = {http://dx.doi.org/10.1002/mrc.1020},
   volume = {40},
   year = {2002}
}

TY  - JOUR
ID  - 400371
AU  - Marek, Radek - Brus, Jiří - Toušek, Jaromír - Kovács, Lajos - Hocková, Dana
PY  - 2002
TI  - N7- and N9-substituted purine derivatives: a 15N NMR study
JF  - Magnetic Resonance in Chemistry
VL  - 40
IS  - 5
SP  - 353
EP  - 353
PB  - John Wiley & Sons, Ltd.
SN  - 07491581
KW  - NMR
KW  - 1H NMR
KW  - 15N NMR
KW  - isotropic chemical shifts
KW  - shift tensor
KW  - regio-isomerism
KW  - purine
KW  - quantum-chemical calculation
UR  - http://dx.doi.org/10.1002/mrc.1020
N2  - The 15N NMR chemical shifts of N7- and N9-purine derivatives were investigated systematically at the natural abundance level of the 15N isotope. The NMR chemical shifts were determined and assigned using GSQMBC, GHMBC, GHMQC, and GHSQC experiments in solution. 15N CP/MAS data were recorded for selected compounds in order to study the principal values of the 15N chemical shifts. Geometric parameters obtained by using RHF/6-31G** and single-crystal X-ray structural analysis were used to calculate the chemical-shielding constants (GIAO and IGLO) which were then used to assign the nitrogen resonances observed in the solid-state NMR spectra and to determine the orientation of the principal components of the shift tensors.
ER  -

MAREK, Radek, Jiří BRUS, Jaromír TOUŠEK, Lajos KOVÁCS a Dana HOCKOVÁ. N7- and N9-substituted purine derivatives: a 15N NMR study. \textit{Magnetic Resonance in Chemistry}. West Sussex: John Wiley \&{} Sons, Ltd., 2002, roč.~40, č.~5, s.~353-360. ISSN~0749-1581. Dostupné z: https://dx.doi.org/10.1002/mrc.1020.

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