3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
-1.8033 0.9185 2.2804 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3220 -2.3807 -0.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5169 -0.3462 -0.2912 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6034 1.6400 -0.1460 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8237 1.9584 -0.1883 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1386 -4.3245 -0.1964 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6581 -2.5060 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9117 -3.5515 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6736 -2.2605 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3688 -1.7477 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5405 0.6196 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1848 0.3948 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6528 2.5600 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7525 2.0081 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8441 1.0217 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3108 3.9413 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0527 3.3231 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0171 4.3065 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3260 0.5163 1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3983 0.5933 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9161 -0.8464 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3621 -0.4177 1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4342 -0.3408 -1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0235 -1.8455 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5327 -3.2341 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0188 -2.7124 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1733 -3.7167 1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4452 -4.4439 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7186 -2.2848 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4489 -1.5709 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4637 0.0247 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5895 -0.5074 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0995 4.6854 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0730 3.6902 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2620 5.3539 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0330 0.9772 -2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7272 -0.8043 2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8561 -0.6675 -2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6953 -1.6573 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6431 -1.7130 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 10 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 31 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 11 1 0 0 0 0
5 13 2 0 0 0 0
6 25 3 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
11 12 2 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 25 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-[4-(cyanomethyl)-2-fluorophenyl]imidazo[1,2-a]pyridin-2-yl]cyclopropanecarboxamide
4.2 InChl
InChI=1S/C19H15FN4O/c20-15-10-12(8-9-21)4-7-14(15)16-2-1-3-18-22-17(11-24(16)18)23-19(25)13-5-6-13/h1-4,7,10-11,13H,5-6,8H2,(H,23,25)
4.3 InChlKey
MQLCYDOEKWSOBQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1C(=O)NC2=CN3C(=N2)C=CC=C3C4=C(C=C(C=C4)CC#N)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
