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In the FT-IR spectrum showed important bands at 3080-2850 cm-1 aromatic and aliphatic C-H strain, at 1730 cm-1, -OC=O ester carbonyl, at 1610 cm-1, C=C double bond strain belonging to aromatic ring, and the small signal at 3430 cm-1 characterizes the overton band belonging to carbonyl group.
These observations confirm that the phenolic compound with a bigger aromatic ring would have a stronger polymer-retarding effect.
4-(4-Bromo-1 -hydroxy-naphthalen-2-yl)-3chloro-1-(4-chloro-2-iodo-phenyl)-4-methyl-azetidin-2-one: 3372 (OH), 2918 (C-H), 1675 (C=O), 1573, 1532, 1442 (C=C); [sup.1]H NMR (300 MHz, DMSO-d6, [delta], ppm): 5.7 (s, [sup.1]H,OH), 1.5 (s, 3H, C[H.sub.3]), 7.3-8.3 (m, 8H, Aromatic proton); [sup.13]C NMR: 29.73 (C[H.sub.3]), 72.57 (C-Cl of 2-azetidinone ring), 105-143 (C of Aromatic ring), 165.17 (CO); EIMS (m/z): 576 (M+); Anal.
1: Aromatic ring class profiles of PS and GTL products tested in the present study Aromatic ring class (ARC) profiles of 2 GTL products (contain no aromatics) and 9 PS (vary in PAH content, starting from 1.5% to 48% of total weight PAHs) tested in the present study.
IR (KBr, cm-1): vmax: 3455 (N-H, stretching), 3312 (O-H, stretching), 3018 (C-H, stretching of aromatic ring), 2916 (-CH2-, stretching), 1612 (C=C, stretching of aromatic ring), 1324 (-SO2-, stretching), 1136 (C-O-C, stretching of ether); 1H-NMR: I' (ppm) 8.26 (s, 1H, O-H), 7.28 (dd, J = 8.4, 2.2 Hz, 1H, H-7), 7.16 (d, J = 2.4 Hz, 1H, H-5), 7.13 (d, J = 8.0 Hz, 1H, H-8), 6.97 (brt, J = 7.8 Hz, 1H, H-5'), 6.90 (dd, J = 1.2, 1.2 Hz, 1H, H-2'), 6.83 (dd, J = 8.4, 1.6 Hz, 1H, H-4'), 6.63 (dd, J = 8.0, 1.4 Hz, 1H, H-6'), 4.24-4.32 (m, 4H, CH2-2 and CH2-3); EIMS: m/z 307 [M]+, 243 [M-SO2]+, 214 [C6H3C2H4O2SO2NH]+, 199 [C6H3C2H4O2SO2]+, 135 [C6H3C2H4O2]+, 107 [C6H3O2]+, 93 [C6H4OH]+, 76 [C6H4]+, 75 [C6H3]+, 50 [C4H2]+.
Hydrogen bond acceptors (HBA), aromatic rings (AR ring) and positive ionizable (PI) groups were identified computationally as pharmacophore features by LigandScout.
Among new refined pharmacophores, two hydrogen bond acceptors A1 and A2 and one aromatic ring R were the common part of two types of inhibitors.
Polyphenols share a common structural component: a phenol or an aromatic ring, usually two, with at least one hydroxyl, methyl, or acetyl group linked via a three-carbon bond to form a six-unit heterocyclic ring.
From Figures 3c and 3d it is seen that the [E.sub.a] for the cleavage of the C-C bond at position [alpha] in the carbon chains branched to the aromatic ring is 460.7 kJ/mol (pathway P6), which is a little higher than the [E.sub.a] for the C-C bond cleavage at position [gamma].
Yellow crystalline solid, 47.5% yield; [sup.1]H NMR (400 MHz, DMSO): ' 5.6 (s, 1H, OH-2), 6.1 (d, 1H, J = 7.1Hz, H-3), 7.21 (t, 2H, J = 7.8Hz, H-4,5), 7.62 (d, 1H, J = 7.1Hz, H-6), 7.31 (s, 1H, H-8), 8.01 (s, 1H, H-10), 9.01 (s, 1H, H-2'), 8.3 (d, 1H, J= 9.1Hz, H-4'), 7.51 (d, 1H, J = 7.7Hz, H-5'), 8.4 (d, 2H, J= 8.7Hz, H-4",5"); [sup.13]C-NMR (100 MHz, CD[Cl.sub.-3]): '120.3 (C-1), 160.2 (C-2), 115.4 (C-3), 135.4 (C-4), 124.3 (C-5), 126.6 (C-6), 165.1 (C-7), 145.2 (C-10), 154.7 (C-2'), 128.1 (C-3'), 133.7 (C-4'), 125.4 (C-5'), 156.1 (C-6'), 131.2 (C-4",5"); IR (KBr, 4000-400[cm.sup.-1]): v 3342 (OH), 1617 (-C=N), 1279(C=O), 2985(aromatic ring), 1579(C=C); M.P.
The group at 1,435 cm"1 corresponds to vibrations in the aromatic ring, which first increased and then decreased with higher temperatures and longer treatment times.