3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
3.4473 -3.7369 -2.0225 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.0081 2.2548 -0.1195 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7012 -0.5135 2.4880 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3202 -0.5444 -1.2889 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2248 2.8499 0.4009 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3097 2.8897 -1.2206 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4254 0.8292 -0.8911 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5625 -1.1659 0.1804 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9219 1.9733 1.1860 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2832 0.6858 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3676 -0.5415 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2052 1.1189 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2113 1.5363 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2484 -0.3237 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3835 -0.9693 1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2904 -0.1204 1.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7182 1.9615 -1.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0216 -2.4525 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4154 0.6058 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1126 -0.2543 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0261 0.1714 -1.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4202 -1.5489 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5436 0.1802 1.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3338 -1.1230 -2.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0308 -1.9832 -1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5419 -1.7794 3.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1678 2.4942 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5108 -1.9318 1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2875 1.9991 2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9214 2.0748 -2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7826 2.8618 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6699 1.8122 -2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1441 -2.4256 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2864 -3.2150 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9811 -2.6980 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4810 0.8160 -2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9650 -2.2197 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8078 0.7301 2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7974 -0.6907 2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4541 0.7842 1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0226 -1.4463 -3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4182 -1.9304 3.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5375 -2.5985 2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3348 -1.7966 3.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
3 16 1 0 0 0 0
3 26 1 0 0 0 0
4 14 2 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 27 1 0 0 0 0
15 16 2 0 0 0 0
15 28 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 36 1 0 0 0 0
22 25 2 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-bromo-N-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-methylbenzenesulfonamide
4.2 InChl
InChI=1S/C17H18BrN3O4S/c1-10-7-11(18)5-6-16(10)26(23,24)19-12-8-13-14(9-15(12)25-4)21(3)17(22)20(13)2/h5-9,19H,1-4H3
4.3 InChlKey
YUNQZQREIHWDQT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)Br)S(=O)(=O)NC2=CC3=C(C=C2OC)N(C(=O)N3C)C
4.5 lsomeric SMILES
-
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
