3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
5.3265 -0.5989 1.6208 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9661 -1.6112 -2.0909 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.7401 2.1743 1.8201 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5688 1.1586 0.6954 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0395 -0.7363 0.1149 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7924 -2.0825 1.7337 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3172 2.4261 -1.9596 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5795 1.5658 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3598 0.7156 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1004 -1.0694 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0168 -1.6020 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2840 -0.2930 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2126 1.0248 -0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0887 0.2974 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2598 3.0334 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1527 1.3979 -1.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2763 -1.6023 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5038 -2.4160 1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3140 -0.8307 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5623 -0.8303 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4845 -2.3733 -1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6372 -0.0274 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7717 -1.6015 -1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7327 -2.3729 -2.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8444 1.2938 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4830 -0.6008 1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8914 2.0371 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5302 0.1423 1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7344 1.4613 1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9998 1.9201 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2630 1.8300 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2156 0.4888 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8017 3.1602 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1813 3.6282 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5926 3.4779 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4863 1.7726 -2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3756 0.3447 -1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1065 1.9320 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9943 -3.2287 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1488 -0.2282 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2747 1.4229 1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3152 -2.9794 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8959 -2.9729 -2.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3406 -1.6277 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0653 3.0665 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1867 -0.3056 2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 23 1 0 0 0 0
3 29 1 0 0 0 0
4 8 1 0 0 0 0
4 41 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 10 2 0 0 0 0
6 18 1 0 0 0 0
7 30 3 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
11 17 1 0 0 0 0
11 18 2 0 0 0 0
13 14 2 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
21 42 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
24 43 1 0 0 0 0
25 27 1 0 0 0 0
25 30 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
28 29 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-fluoro-2-[2-fluoro-5-[8-fluoro-7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]benzonitrile
4.2 InChl
InChI=1S/C23H16F3N3O/c1-23(2,30)18-7-8-29-20(12-28-22(29)21(18)26)13-3-6-19(25)17(10-13)16-5-4-15(24)9-14(16)11-27/h3-10,12,30H,1-2H3
4.3 InChlKey
SJMMDWXJSSJHOQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=C(C2=NC=C(N2C=C1)C3=CC(=C(C=C3)F)C4=C(C=C(C=C4)F)C#N)F)O
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
