3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-5.3930 3.7179 -0.6757 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.5154 -0.8820 1.0621 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1024 -2.1715 1.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7115 -0.1836 2.0472 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2275 0.5433 -1.1103 O 0 5 0 0 0 0 0 0 0 0 0 0
6.3362 -1.4499 -0.8834 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6235 -0.9930 -0.4162 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.1052 -0.1597 -0.1950 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7098 -1.5851 -0.2271 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9772 -2.1867 0.1692 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2731 -0.2011 -0.7797 N 0 3 0 0 0 0 0 0 0 0 0 0
2.8570 0.1703 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7514 1.5462 0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0105 -0.4191 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8257 2.3534 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0490 -1.0330 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0849 0.3880 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2598 -0.9113 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5165 2.1981 1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9923 1.7743 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3361 -1.5614 -1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6678 -0.6987 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6105 -2.2678 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1054 1.2176 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4988 -0.2083 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2770 1.8784 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5103 1.1246 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0705 -1.4990 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7716 3.4351 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6163 1.8610 0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5520 3.2817 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4321 2.0682 2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8091 2.4340 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6244 -1.7347 -2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0843 -0.8576 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8030 -2.5176 -1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4035 0.3581 -0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1048 -3.2173 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1538 1.7152 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4228 -0.7563 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4565 1.6568 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 7 1 0 0 0 0
2 12 1 0 0 0 0
5 11 1 0 0 0 0
6 11 2 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
8 24 1 0 0 0 0
9 22 2 0 0 0 0
10 18 2 0 0 0 0
10 23 1 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
14 17 2 0 0 0 0
14 28 1 0 0 0 0
15 20 2 0 0 0 0
15 29 1 0 0 0 0
16 22 1 0 0 0 0
16 23 2 0 0 0 0
17 20 1 0 0 0 0
18 25 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 26 2 0 0 0 0
24 39 1 0 0 0 0
25 27 2 0 0 0 0
25 40 1 0 0 0 0
26 27 1 0 0 0 0
27 41 1 0 0 0 0
M CHG 2 5 -1 11 1
4. 国际命名与标识
4.1 IUPAC Name
N-[(E)-(6-bromoimidazo[1,2-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
4.2 InChl
InChI=1S/C16H14BrN5O4S/c1-11-3-5-13(22(23)24)7-15(11)27(25,26)20(2)19-9-14-8-18-16-6-4-12(17)10-21(14)16/h3-10H,1-2H3/b19-9+
4.3 InChlKey
QTHCAAFKVUWAFI-DJKKODMXSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N(C)N=CC2=CN=C3N2C=C(C=C3)Br
4.5 lsomeric SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N(C)/N=C/C2=CN=C3N2C=C(C=C3)Br
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
