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
-4.0572 2.2627 1.2714 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.5668 3.2999 1.4405 F 0 0 0 0 0 0 0 0 0 0 0 0
7.2371 4.5559 0.1374 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7268 -1.3233 1.2208 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9800 -0.8164 0.0825 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4433 0.7787 -1.3793 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0664 -4.0930 -0.7430 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7983 0.2250 -0.2782 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6560 -1.0368 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9689 -2.1481 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3949 0.2894 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4456 -2.4892 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6793 -1.6154 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3611 -0.0400 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6587 -2.9199 1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7277 0.8458 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0504 -2.6591 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4670 -1.5914 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7876 -1.9429 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7948 -3.7160 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0321 -3.1942 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0100 1.8251 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7305 0.4009 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8576 -1.0035 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4303 -3.6273 -0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2952 2.3597 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0156 0.9356 -1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2980 1.9150 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6769 1.3311 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7703 1.2730 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4483 2.4785 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6350 2.3625 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3129 3.5679 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4062 3.5100 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7122 -1.3766 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4264 0.1334 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2015 -3.7696 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5481 -3.3142 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2361 -0.6211 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0473 -4.4616 -0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5262 -0.3618 -2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9979 -3.7680 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4335 -4.5823 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9397 -2.8956 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7966 0.5894 -1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0295 0.3548 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2985 2.3313 -0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0133 0.4214 1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6000 2.5369 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4869 2.3190 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1354 4.4614 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 26 1 0 0 0 0
3 34 1 0 0 0 0
4 24 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 11 2 0 0 0 0
6 14 1 0 0 0 0
7 20 2 0 0 0 0
7 21 1 0 0 0 0
8 24 1 0 0 0 0
8 29 1 0 0 0 0
8 46 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 16 1 0 0 0 0
12 18 2 0 0 0 0
12 20 1 0 0 0 0
13 17 2 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 24 1 0 0 0 0
20 40 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
23 27 2 0 0 0 0
23 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 45 1 0 0 0 0
28 47 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 48 1 0 0 0 0
31 33 2 0 0 0 0
31 49 1 0 0 0 0
32 34 2 0 0 0 0
32 50 1 0 0 0 0
33 34 1 0 0 0 0
33 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-N-(4-fluorophenyl)-2-methylpyridine-3-carboxamide
4.2 InChl
InChI=1S/C26H17F3N4O/c1-15-21(26(34)32-18-9-7-17(27)8-10-18)12-16(13-30-15)19-5-3-11-33-23(19)14-31-25(33)20-4-2-6-22(28)24(20)29/h2-14H,1H3,(H,32,34)
4.3 InChlKey
MBXPCHYYQRPOOA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=N1)C2=CC=CN3C2=CN=C3C4=C(C(=CC=C4)F)F)C(=O)NC5=CC=C(C=C5)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
