3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 0 0 0 0 0 0999 V2000
2.5538 -3.6236 -0.6949 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6471 1.5319 0.6291 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3463 0.3435 -0.1709 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4145 -2.1890 0.2922 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1257 -0.6008 -0.5658 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4663 1.0812 -0.4799 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8386 -0.6617 0.7448 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0733 3.3096 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8049 4.7884 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6879 4.2179 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9303 2.6660 1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1338 0.2865 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9710 1.5161 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2138 -0.4368 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8566 -0.2529 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0268 -1.7793 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6884 -1.5905 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7529 -2.3420 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1361 -2.6205 -1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8908 -1.6707 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8620 -2.2992 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4385 -0.6979 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1577 -1.7974 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3968 -0.1411 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7641 -0.1582 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1289 0.9233 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8476 0.1073 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3206 2.0898 -1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2526 2.6760 -0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2748 5.3779 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 5.1306 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2938 4.1755 -1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7484 4.4299 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3157 2.3135 1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6664 3.3676 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6097 2.3826 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0453 0.3411 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3066 -3.4860 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8870 -2.9737 -2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0746 -2.0608 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4443 -3.2052 0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6349 -3.1563 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9296 -2.2807 1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5205 0.7169 -1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5937 1.5818 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8653 0.0064 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6888 1.7152 -2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1546 2.2852 -0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7418 3.0057 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 13 2 0 0 0 0
3 14 1 0 0 0 0
4 17 1 0 0 0 0
4 20 1 0 0 0 0
4 41 1 0 0 0 0
5 20 2 0 0 0 0
5 24 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 25 1 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 26 2 0 0 0 0
26 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
4. 国际命名与标识
4.1 IUPAC Name
3-(cyclopropylmethyl)-6-fluoro-7-methyl-N-[5-(1-methylimidazol-4-yl)pyridin-2-yl]benzimidazol-5-amine
4.2 InChl
InChI=1S/C21H21FN6/c1-13-20(22)16(7-18-21(13)25-12-28(18)9-14-3-4-14)26-19-6-5-15(8-23-19)17-10-27(2)11-24-17/h5-8,10-12,14H,3-4,9H2,1-2H3,(H,23,26)
4.3 InChlKey
INGJMHPGMVUEKY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC2=C1N=CN2CC3CC3)NC4=NC=C(C=C4)C5=CN(C=N5)C)F
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
