structure (organic substancesThe molecular structure of 2,2,4,4-tetramethyl-3-(3,4,5-trimethoxyphenyl)pentan-3-ol, C 18H 30O 4, has been determined from 3-dimensional X-ray data. The monoclinic unit-cell, P2 1/c with a = 14.420(6), b = 8.629(4) and c = 15.003(6) and β =...
The development of materials conventionally depends on human sense and trial-and-error synthesis. Such laborious developments are expected to be accelerated by materials informatics (MI)1,2, which is commonly implemented by virtual screening (see Fig.1a). After training on existing data, a machine-...
(1) at least one carbamate functional group having the structure ##STR6## or urea functional group having the structure ##STR7## wherein R, R', and R" each independently represent H or alkyl or R' and R" together form a heterocyclic ring structure, (2) at least one other functional...
The crystal and molecular structure of the title compound have been determined by single-crystal X-ray analysis All non-hydrogen atoms conform to space group P2/c with a= 6·536 ± 0·007, b= 7·768 ± 0·008, c= 17·194 ± 0·017 Å, β= 108·8 ± 0·1°. Z= 2. The ...
The Ag (I) complex of tebuconazole [AgL2]NO3 (L =(RS)-1-(4-chloro-phenyl)-4,4-dimethyl-3-(1,2,4-triazole-1-ylmethyl)pentan-3-ol), tebuconazole) was synthesized and characterized by elemental analysis, IR, single crystal X-ray diffraction. The crystal is in the monoclinic system, ...
(blue) of Cu2+. Data were normalized to the OR2M3 wt signal in response to 3-mercapto-2-methyl-pentan-1-ol (20 µmol/L), measured in the absence of Cu2+. Shown are mean ± SD (n = 3).RLUrelative luminescence unit,3MMP3-mercapto-2-methylpentan-1-ol. Concentration–...
Structure–activity relationship analysis revealed that among the tested compounds containing different heteroaromatic moieties, the most potent inhibitors were derivatives with a saccharin fragment with the most potent compound 42 (EeAChE IC50 = 70 nM). Regarding the amine part of the molecules, we ...
of reactants and open clear paths for the synthesis of versatile amine synthons in the synthesis of natural product and pharmaceutical molecules. This review provides an overview of the employment of catalytic asymmetric Mannich reactions in the synthesis of fluorine-containing amine compounds and ...
Tautomeric stability, molecular structure, NBO, electronic and NMR analyses of salicylideneimino-ethylimino-pentan-2-oneSchiff baseTautomerismDFTH-1 NMR and UV spectraThe experimental and theoretical studies on asymmetrical Schiff base, salicylideneimino-ethyliminopentan-2-one (SEIPO) were studied. ...
ChemInform Abstract: THE MOLECULAR STRUCTURE OF 2,2,4,4-TETRAMETHYL-3-(3,4,5-TRIMETHOXYPHENYL)PENTAN-3-OLdoi:10.1002/chin.197801075structure (organic substances)H. VAN KONINGSVELDF. VAN MEURSJohn Wiley & Sons, LtdChemischer Informationsdienst...