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Statements

Subject Item
n2:RIV%2F00216224%3A14310%2F06%3A00025547%21RIV10-MSM-14310___
rdf:type
skos:Concept n15:Vysledek
dcterms:description
Tautomerism in 6-mercaptopurine (6mpH), 2,6-dimercaptopurine (2,6dmp) and 6-mercaptopurine-9-riboside (6mp-9rb) was studied in the solution with 2D NMR methods-1H-13C HMBC and 1H-15N HMQC. The 15N NMR signals were assigned and the distribution of mobile protons proposed on the basis of 13C, 15N chemical shifts and JHC, JHN coupling constants, determined with HECADE. These heterocycles appear in DMSO-d6 as the thionic species with predominance of the following tautomers: N(1)H, N(7)H for 6mpH; N(1)H, N(3)H, N(7)H for 2,6dmp; N(1)H for 6mp-9rb. Quantum-chemical NMR calculations by GIAO method(RHF/6-31G**//B3LYP/6-31G**) allowed to evaluate the ratios of N(7)H, N(9): N(7), N(9)H tautomeric forms as ca. 3:1 for 6mpH and nearly 10:0 for 2,6dmp. The 13C and 15N CPMAS spectra were measured for solid 6mpHH2O, anhydrous 6mpH, 2,6dmp and 6-mercaptopurinium chloride (6mpH2Cl), confirming the thionic character of all compounds. Tautomerism in 6-mercaptopurine (6mpH), 2,6-dimercaptopurine (2,6dmp) and 6-mercaptopurine-9-riboside (6mp-9rb) was studied in the solution with 2D NMR methods-1H-13C HMBC and 1H-15N HMQC. The 15N NMR signals were assigned and the distribution of mobile protons proposed on the basis of 13C, 15N chemical shifts and JHC, JHN coupling constants, determined with HECADE. These heterocycles appear in DMSO-d6 as the thionic species with predominance of the following tautomers: N(1)H, N(7)H for 6mpH; N(1)H, N(3)H, N(7)H for 2,6dmp; N(1)H for 6mp-9rb. Quantum-chemical NMR calculations by GIAO method(RHF/6-31G**//B3LYP/6-31G**) allowed to evaluate the ratios of N(7)H, N(9): N(7), N(9)H tautomeric forms as ca. 3:1 for 6mpH and nearly 10:0 for 2,6dmp. The 13C and 15N CPMAS spectra were measured for solid 6mpHH2O, anhydrous 6mpH, 2,6dmp and 6-mercaptopurinium chloride (6mpH2Cl), confirming the thionic character of all compounds.
dcterms:title
The studies of tautomerism in 6-mercaptopurine derivatives by 1H-13C, 1H-15N NMR and 13C, 15N CP/MAS-experimental and quantum chemical approach The studies of tautomerism in 6-mercaptopurine derivatives by 1H-13C, 1H-15N NMR and 13C, 15N CP/MAS-experimental and quantum chemical approach
skos:prefLabel
The studies of tautomerism in 6-mercaptopurine derivatives by 1H-13C, 1H-15N NMR and 13C, 15N CP/MAS-experimental and quantum chemical approach The studies of tautomerism in 6-mercaptopurine derivatives by 1H-13C, 1H-15N NMR and 13C, 15N CP/MAS-experimental and quantum chemical approach
skos:notation
RIV/00216224:14310/06:00025547!RIV10-MSM-14310___
n3:aktivita
n12:Z
n3:aktivity
Z(MSM0021622413)
n3:cisloPeriodika
1
n3:dodaniDat
n4:2010
n3:domaciTvurceVysledku
n5:8533113 n5:2050285
n3:druhVysledku
n14:J
n3:duvernostUdaju
n10:S
n3:entitaPredkladatele
n17:predkladatel
n3:idSjednocenehoVysledku
502146
n3:idVysledku
RIV/00216224:14310/06:00025547
n3:jazykVysledku
n16:eng
n3:klicovaSlova
6-mercaptopurine; tautomerism; 15N NMR; 15N CPMAS; HECADE
n3:klicoveSlovo
n11:HECADE n11:6-mercaptopurine n11:tautomerism n11:15N%20NMR n11:15N%20CPMAS
n3:kodStatuVydavatele
NL - Nizozemsko
n3:kontrolniKodProRIV
[558BB4E57664]
n3:nazevZdroje
Journal of Molecular Structure
n3:obor
n18:CF
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
10
n3:rokUplatneniVysledku
n4:2006
n3:svazekPeriodika
785
n3:tvurceVysledku
Marek, Radek Koźmiński, Wiktor Toušek, Jaromír Szlyk, Edward Sitkowski, Jerzy Pazderski, Leszek Kozerski, Lech Wojtczak, Andrzej Kamieński, Bohdan Lakomska, Iwona
n3:zamer
n13:MSM0021622413
s:issn
0022-2860
s:numberOfPages
11
n9:organizacniJednotka
14310