The aromatic and aliphatic C-H strain at 3060-2985 cm-1, ester -OC=O in copolymer composition at 1730 cm-1 characterize the strain vibration of the ester carbonyl; the C=C bond on the aromatic ring
strain at 1602 cm-1 characterizes C-O asymmetric stretching vibration at 1147 cm-1.
This verifies that the phenolic modifiers with a larger aromatic ring
size have a better polymer-retarding effect.
3-Chloro-4-(4-chloro- 1-hydroxy-naphthalen-2-yl)-1 -(4-chloro-2-iodo-phenyl)-4-methylazetidin-2-one: 3372 (OH), 2912 (C-H), 1674 (C=O), 1567, 1537, 1445 (C=C); [sup.1]H NMR (300 MHz, DMSO-d6, [delta], ppm): 5.6 (s, 1H,OH), 1.5 (s, 3H, C[H.sub.3]), 7.2-8.2 (m, 8H, Aromatic proton); [sup.13]C NMR: 29.79 (C[H.sub.3]), 72.47(C-Cl of 2-azetidinone ring), 103-147 (C of Aromatic ring
), 165.18 (CO); EIMS (m/z): 531 (M+); Anal.
An overview of the PAHs present in each PS and GTL product of the present study, grouped by the number of aromatic rings
, is provided in Figure 1 (see also Appendix D (1)).
IR (KBr, cm-1): vmax: 3455 (N-H, stretching), 3022 (C-H, stretching of aromatic ring
), 2913 (-CH2-, stretching), 1609 (C=C, stretching of aromatic ring
), 1323 (-SO2-, stretching), 1127 (C-O, stretching of ether); 1H-NMR: I' (ppm) 7.29 (dd, J = 2.0, 8.4 Hz, 1H, H-7), 7.25 (d, J = 2.0 Hz, 1H, H-5), 7.20-7.24 (m, 5H, H-2' to H-6'), 6.92 (d, J = 8.4 Hz, 1H, H-8), 4.29-4.30 (m, 4H, CH2-2 and CH2-3), 4.01 (s, 2H, CH2-7'); EIMS: m/z 305 [M]+, 241 [M-SO2]+, 228 [C6H3C2H4O2SO2NHCH2]+, 200 [C6H3O2SO2 NHCH2]+, 199 [C6H3C2H4O2SO2]+, 136 [C6H3O2 NHCH2]+, 135 [C6H3C2H4O2]+, 107 [C6H3O2]+, 106 [C6H5CH2NH]+, 77 [C6H5]+, 75 [C6H3]+, 51 [C4H3]+.
It provides the identification of 3D chemical features like, hydrogen bond acceptors, aromatic rings
, hydrogen bond donors, hydrophobic rings, positive ionizable and negative ionizable groups etc.
Moreover, based on the structural information of PTP1B and docking results of ligands, three points could be proposed: (1) two hydrogen bond acceptors were key reasons why inhibitors bind to the A site with potent bioactivity; (2) an aromatic ring
, adjacent to the two hydrogen bond acceptors, was also an essential pharmacophore; (3) the binding models of inhibitors depended on the linkers properties.
New studies with selected species should be conducted to assess the potential of PAHs degradation and production of enzymes involved in the oxidation of aromatic rings
. Studies like this are the basis for efficient bioremediation programs because they provide relevant information necessary for screening biota with potential to degrade xenobiotics stored in the environment.
As is well known, the cleavage of aromatic rings
is much more difficult to occur than that of aliphatic carbon chains.
[sup.13]C-NMR (100 MHz, CD[Cl.sub.-3]): ' 120.2 (C-1), 168.6 (C-2), 114.2 (C-3), 134.1 (C-4), 120.7 (C-5), 130.1 (C-6), 165.3 (C-7), 145.1 (C-10), 154.2 (C-2'), 126.1 (C-3'), 137.3 (C-4'), 125.2 (C-5'), 154.2 (C-6'), 133.6 (C-4",5"), 18.4 ([C.sub.[+ or -],[+ or -]',[+ or -]"]), 26.2 ([C.sub.2,2',2"]), 29.3 ([mathematical expression not reproducible], 15.4 (C); IR (KBr, 4000-400[cm.sup.-1]): v 1622 (C=N), 1285 (C=O), 2989 (aromatic ring
), 451 (Sn-O), 494(Sn-C), 1589 (C=C);
([cm.sup.-1]) Functionality Vibrating type (a) 3,450-3,400 -OH of alcohols, phenols O-H stretching and acids 2,970-2,900 -CH, CH2 and CH3 C--H stretching 1,750-1,720 C=O of esters, ketones, C=O stretching aldehydes and acids 1,700-1,350 C=O and C=C C=O and C=C stretching 1,455-1,420 Aromatic ring
Benzene ring stretching 1,035-1,025 C-O-C Deformation (a) From Rodrigues et al.
IR (KBr, [v.sub.max] [cm.sup.-1]): 1417 (N[O.sub.2]), 1633 (C=N), 1705 (C=O), 2925 (OH), 2980 (CH aliphatic), 3036 (aromatic ring
), 3405 (NH).