3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 67 0 0 0 0 0 0 0999 V2000
-1.9108 -2.1479 -1.4635 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.9595 1.0086 0.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9219 -0.5668 -0.2237 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3994 3.6242 -0.3694 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7122 -0.5978 0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8454 2.3572 -0.3564 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7316 0.6455 -0.5124 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6772 -4.2416 -0.0195 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2003 3.9384 1.0888 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5716 2.4404 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7307 1.6398 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0432 3.7433 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7709 0.1661 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5728 -1.7519 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3384 3.3274 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1938 2.2192 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1984 -1.8848 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5814 -1.8896 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3806 -1.0119 -1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2079 4.8620 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0812 3.1228 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5263 -3.1042 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8389 4.6256 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8447 -3.0771 -1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3081 -2.0133 1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0860 0.3397 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7019 1.9730 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0708 1.8048 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0980 -3.1457 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3245 -3.0585 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3294 -4.2383 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8680 4.0668 0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7685 2.8077 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2702 -2.6152 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5400 -3.7187 1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1156 -2.6576 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8458 -3.7610 1.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6737 -3.2307 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4699 -1.1259 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8309 1.2042 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4915 -1.6520 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5777 -0.8237 -2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8571 -0.2004 -0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5983 5.8688 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1888 5.4975 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0770 4.3682 -0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7105 -3.5859 -0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0563 -2.9056 -2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9837 -3.7507 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2080 -1.0858 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1368 -2.5756 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3933 -2.5990 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1526 1.2034 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3993 -3.0864 -0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1292 -0.0236 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8968 -5.2317 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4661 4.9791 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8315 2.7856 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6829 -2.1694 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1677 -4.1339 2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2806 -4.2058 2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7527 -3.2625 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
2 26 2 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
3 43 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 46 1 0 0 0 0
5 13 2 0 0 0 0
5 17 1 0 0 0 0
6 11 2 0 0 0 0
7 26 1 0 0 0 0
7 28 1 0 0 0 0
7 55 1 0 0 0 0
8 30 2 0 0 0 0
8 31 1 0 0 0 0
9 32 2 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
12 20 1 0 0 0 0
14 19 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
14 39 1 0 0 0 0
15 16 2 0 0 0 0
15 21 1 0 0 0 0
15 23 1 0 0 0 0
16 40 1 0 0 0 0
17 18 2 0 0 0 0
17 22 1 0 0 0 0
18 30 1 0 0 0 0
19 26 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
20 44 1 0 0 0 0
21 27 2 0 0 0 0
21 32 1 0 0 0 0
22 29 1 0 0 0 0
22 31 2 0 0 0 0
23 45 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
28 33 2 0 0 0 0
29 34 2 0 0 0 0
29 35 1 0 0 0 0
30 54 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
34 36 1 0 0 0 0
34 59 1 0 0 0 0
35 37 2 0 0 0 0
35 60 1 0 0 0 0
36 38 2 0 0 0 0
37 38 1 0 0 0 0
37 61 1 0 0 0 0
38 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-yl]-3-methylbutanamide
4.2 InChl
InChI=1S/C29H24FN7O/c1-16(2)8-26(38)33-21-10-19(12-31-13-21)17-6-7-24-22(11-17)28(37-36-24)29-34-25-15-32-14-23(27(25)35-29)18-4-3-5-20(30)9-18/h3-7,9-16H,8H2,1-2H3,(H,33,38)(H,34,35)(H,36,37)
4.3 InChlKey
AQDWDWAYVBQMAM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC(=O)NC1=CN=CC(=C1)C2=CC3=C(C=C2)NN=C3C4=NC5=C(N4)C=NC=C5C6=CC(=CC=C6)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
