01844nas a2200325   4500008004100000022001400041245011200055210006900167260009800236300001400334490000700348520076600355653001301121653001401134653001401148653000601162653000601168653001601174653000901190653000801199653001701207100002601224700002401250700001601274700002701290700002601317700002401343700002401367856012701391       2008                        eng d  a0749-158100aStructural elucidation of propargylated products of 3-substituted-1,2,4-triazole-5-thiols by NMR techniques0 aStructural elucidation of propargylated products of 3substituted  aTHE ATRIUM, SOUTHERN GATE, CHICHESTER PO19 8SQ, W SUSSEX, ENGLANDbJOHN WILEY & SONS LTDcDEC  a1168-11740 v463 a<p>Propargylation of 3-substituted-1,2,4-triazole-5-thiols, which predominantly exist as their thione tautomers, was carried out with the view to synthesize different heterocycles and study their biological activity. Three different products namely, a mono S-propargyl and two S,N-dipropargyl regioisomers, arising from N1/N2 substitution, were isolated and characterized. Unambiguous structural elucidation of the regioisomers of S,N-dipropargyl derivatives was achieved by means of (13)C-(1)H HMBC technique. The proportion of the regioisomers was found to vary with the substituent on the 1,2,4-triazole thiols. No product corresponding to N4 substitution was isolated from any of the reactions carried out. Copyright (C) 2008 John Wiley &amp; Sons, Ltd.</p>10a(1)H NMR10a(13)C NMR10a(15)N NMR10a110a210a4-triazoles10aHMBC10aNMR10aRegioisomers1 aChaudhary, Preeti, M.1 aChavan, Sayalee, R.1 aKavitha, M.1 aMaybhate, Shailaja, P.1 aDeshpande, Sunita, R.1 aLikhite, Anjali, P.1 aRajamohanan, P., R.  uhttps://library.ncl.res.in/content/structural-elucidation-propargylated-products-3-substituted-124-triazole-5-thiols-nmr-001922nas a2200265   4500008004100000022001400041245010100055210006900156260007300225300001200298490000800310520097200318653001301290653002301303653002301326653002101349653001801370100002101388700002301409700002401432700002301456700002401479700002201503856013101525       2010                        eng d  a0022-286000aCrystal structure, NMR and theoretical investigations on 2-(o-hydroxy-anilino)-1,4-napthoquinone0 aCrystal structure NMR and theoretical investigations on 2ohydrox  aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcMAR  a144-1510 v9663 a<p>Crystal structure, (1)H NMR and cyclic voltammetric investigations of 2-(o-hydroxy-anilino)-1,4-napthoquinone (HAN), resulting from coupling of aminophenol with 2-hydroxy-1,4-napthoquinone, have been carried out. X-ray structure reveals that the HAN ligand crystallizes in orthorhombic space group Pca2(1) with Z = 4. forming a chain via inter-molecular O2 center dot center dot center dot H1A-O1 and C15-H15 center dot center dot center dot O3 interactions. Both (1)H NMR and cyclic voltammetry experiments suggest the titled ligand is associated and exists as dinner in d(6)-DMSO while the monomer has been predicted in CDCl(3) solution. Density functional calculations can be utilized to gauge the strength of hydrogen-bonded interactions from the (1)H chemical shifts in the NMR spectra. Self-consistent reaction field (SCRF) calculations further support the inferences drawn from cyclic voltammetry experiments. (C) 2009 Elsevier B.V. All rights reserved.</p>10a(1)H NMR10acyclic voltammetry10aDensity functional10ahydrogen bonding10aNapthoquinone1 aFeizi, Nourollah1 aPinjari, Rahul, V.1 aGejji, Shridhar, P.1 aSayyed, Fareed, B.1 aGonnade, Rajesh, G.1 aRane, Sandhya, Y.  uhttps://library.ncl.res.in/content/crystal-structure-nmr-and-theoretical-investigations-2-o-hydroxy-anilino-14-napthoquinone-0