3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-8.1442 -0.7521 1.4032 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.1828 1.6566 1.2229 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1481 1.1732 -1.9704 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6761 -0.1613 -0.1713 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8585 2.4057 -0.0209 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8902 -2.5862 -1.6388 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3208 -1.8584 1.9525 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4414 2.6877 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8011 3.2707 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0769 1.6098 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1493 1.8726 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2140 2.9696 0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4129 1.3318 -0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4775 2.4286 1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3942 1.0456 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8696 -0.9236 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9657 -2.1037 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9274 -0.4568 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1509 -2.8372 -0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4424 1.4267 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1130 -1.1905 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2247 -2.3807 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5042 0.6846 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1861 -0.2938 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2595 -1.0849 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1703 -1.7638 -0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3611 -1.1519 1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1724 -2.5017 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2038 -2.5166 1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9394 3.4621 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9103 4.2342 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3526 1.6581 -2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2449 3.6039 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8545 0.7333 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9752 2.6532 2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9281 -0.5843 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1626 2.5296 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9287 0.4494 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2519 -3.7665 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1479 -2.9515 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7012 0.9865 0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0268 -2.0734 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0023 -3.4502 -2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9719 -0.5450 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1244 -1.7347 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6715 -0.6626 1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9059 -3.0476 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9655 -3.0769 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 15 2 0 0 0 0
3 20 2 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
4 36 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
5 37 1 0 0 0 0
6 17 1 0 0 0 0
6 42 1 0 0 0 0
6 43 1 0 0 0 0
7 27 1 0 0 0 0
7 29 2 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 21 2 0 0 0 0
18 38 1 0 0 0 0
19 22 2 0 0 0 0
19 39 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2-amino-5-fluorophenyl)-4-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide
4.2 InChl
InChI=1S/C22H19FN4O2/c23-18-8-9-19(24)20(12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)/b10-5+
4.3 InChlKey
WXHHICFWKXDFOW-BJMVGYQFSA-N
4.4 Canonical SMILES
C1=CC(=CN=C1)C=CC(=O)NCC2=CC=C(C=C2)C(=O)NC3=C(C=CC(=C3)F)N
4.5 lsomeric SMILES
C1=CC(=CN=C1)/C=C/C(=O)NCC2=CC=C(C=C2)C(=O)NC3=C(C=CC(=C3)F)N
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
