3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 0 0 0 0 0 0999 V2000
-0.1831 -4.0140 1.1669 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1179 0.2019 -1.5913 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6593 0.4937 -0.7926 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1112 0.3684 0.3448 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6951 1.2479 0.4092 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9660 -0.4342 -1.3825 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7670 2.8134 0.5523 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6118 1.2198 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8211 1.1331 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5966 -0.7543 -1.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4530 2.2930 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0315 2.3284 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8040 0.7071 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5797 -1.9368 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2106 0.8249 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1092 0.1952 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0778 1.0610 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1509 0.7821 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7170 0.3720 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1568 -0.3118 -0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4636 3.1289 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1887 1.3964 1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8025 1.5634 1.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3651 -2.4320 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7788 -2.5162 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0722 1.6774 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2372 0.6776 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4215 -0.8280 -1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3494 -3.5280 0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7630 -3.6123 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5483 -4.1181 1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7590 -0.7669 -2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4759 -0.8060 -2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4228 3.1023 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4618 -0.0986 -1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3081 1.7481 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2322 -0.0456 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2661 4.0470 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7447 1.7914 2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2938 2.0977 2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4197 -2.0012 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7335 -2.1513 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1362 1.4949 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8878 -0.1981 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7728 1.5230 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8912 0.9314 2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2540 -1.2446 -2.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1671 -0.0322 -1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8314 -1.6243 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6963 -4.0747 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5357 -4.9721 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 15 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
4 27 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
5 36 1 0 0 0 0
6 16 1 0 0 0 0
6 20 2 0 0 0 0
7 21 2 0 0 0 0
7 26 1 0 0 0 0
8 12 2 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
9 18 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 21 1 0 0 0 0
12 34 1 0 0 0 0
13 16 2 0 0 0 0
13 22 1 0 0 0 0
14 24 2 0 0 0 0
14 25 1 0 0 0 0
16 19 1 0 0 0 0
17 19 2 0 0 0 0
17 23 1 0 0 0 0
18 26 2 0 0 0 0
18 35 1 0 0 0 0
19 37 1 0 0 0 0
20 28 1 0 0 0 0
21 38 1 0 0 0 0
22 23 2 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 29 1 0 0 0 0
24 41 1 0 0 0 0
25 30 2 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1,2-dimethylbenzimidazol-5-yl)-1-[(3-fluorophenyl)methyl]pyrrolo[3,2-c]pyridine-2-carboxamide
4.2 InChl
InChI=1S/C24H20FN5O/c1-15-27-20-12-19(6-7-22(20)29(15)2)28-24(31)23-11-17-13-26-9-8-21(17)30(23)14-16-4-3-5-18(25)10-16/h3-13H,14H2,1-2H3,(H,28,31)
4.3 InChlKey
IYVHLWYVUJGOJI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC2=C(N1C)C=CC(=C2)NC(=O)C3=CC4=C(N3CC5=CC(=CC=C5)F)C=CN=C4
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
