3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 45 0 0 0 0 0 0 0999 V2000
6.0958 -2.9121 -0.1515 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0999 0.6491 0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6979 -1.4210 -0.0608 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2652 0.7821 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7442 -0.5236 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3895 -0.6847 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1457 -0.7415 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0119 0.3804 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0919 1.9032 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0219 1.6979 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4734 1.6768 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7377 -1.2111 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6712 -2.0460 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3974 0.1565 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0245 2.6669 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9399 1.7759 1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0516 -2.2383 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1712 -2.0725 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6032 -0.8566 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9111 -1.1419 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9451 3.7138 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8607 2.8228 1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4704 -2.5794 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9024 -1.3635 -1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8633 3.7917 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3360 -2.2249 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7004 2.9130 0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1355 2.5406 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0164 -2.9128 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0925 0.9927 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3246 2.6182 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9455 1.0414 1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4588 -3.2444 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5094 -2.3571 1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2824 -0.1988 -1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9863 -1.2972 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9489 4.4670 -1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5734 2.8854 1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7928 -3.2492 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5633 -1.0797 -1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5801 4.6069 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
3 6 2 0 0 0 0
4 5 2 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 13 2 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
9 11 2 0 0 0 0
9 27 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 28 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
14 20 1 0 0 0 0
14 30 1 0 0 0 0
15 21 1 0 0 0 0
15 31 1 0 0 0 0
16 22 2 0 0 0 0
16 32 1 0 0 0 0
17 20 2 0 0 0 0
17 33 1 0 0 0 0
18 23 1 0 0 0 0
18 34 1 0 0 0 0
19 24 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 25 2 0 0 0 0
21 37 1 0 0 0 0
22 25 1 0 0 0 0
22 38 1 0 0 0 0
23 26 2 0 0 0 0
23 39 1 0 0 0 0
24 26 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-bromophenyl)-3-phenylbenzo[e]benzimidazole
4.2 InChl
InChI=1S/C23H15BrN2/c24-18-13-10-17(11-14-18)23-25-22-20-9-5-4-6-16(20)12-15-21(22)26(23)19-7-2-1-3-8-19/h1-15H
4.3 InChlKey
KLHZNVLXKGCRBF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)N2C3=C(C4=CC=CC=C4C=C3)N=C2C5=CC=C(C=C5)Br
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
