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
-8.4388 -2.7512 0.1945 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.1010 1.8725 1.3222 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1618 1.1448 -1.9791 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6702 0.0307 -0.0661 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9399 2.3981 -0.0340 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9796 -2.3962 -1.5129 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2996 -1.9880 1.9010 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5294 2.7526 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9022 3.2920 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0131 1.7563 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1006 1.9501 -1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0982 3.0624 0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3765 1.4501 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3739 2.5623 1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3426 1.2332 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8852 -0.6955 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0275 -1.8773 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9166 -0.1920 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2334 -2.5749 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4815 1.3966 -0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1225 -0.8898 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2809 -2.0811 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5313 0.6271 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1735 -0.3756 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2318 -1.1952 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1094 -1.9067 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3523 -1.2565 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0978 -2.6710 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1499 -2.6780 1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0299 3.4722 -1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0487 4.2551 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3798 1.7140 -2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3917 3.6870 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8484 0.8603 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8498 2.8081 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9437 -0.4180 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2624 2.5189 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8818 0.7181 1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3709 -3.5046 -1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9393 -0.5071 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7530 0.9294 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1244 -3.2611 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1016 -1.9116 -1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9359 -0.6267 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0478 -1.8831 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6885 -0.7419 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8052 -3.2430 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9021 -3.2580 1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 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
21 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-4-fluorophenyl)-4-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide
4.2 InChl
InChI=1S/C22H19FN4O2/c23-18-8-9-20(19(24)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
SZMJVTADHFNAIS-BJMVGYQFSA-N
4.4 Canonical SMILES
C1=CC(=CN=C1)C=CC(=O)NCC2=CC=C(C=C2)C(=O)NC3=C(C=C(C=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=C(C=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
