3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
4.1845 1.7710 2.1948 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.2729 0.3771 -3.0442 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6429 -0.7992 0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0497 -2.6486 0.1038 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6148 -0.3997 -0.2106 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0916 1.4869 -0.0536 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3846 1.4583 0.1780 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8547 0.5921 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9909 -0.4589 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2366 0.4985 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9215 -0.8790 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8233 0.1074 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4887 -1.6034 -1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9692 -1.8007 0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3804 1.7554 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7072 -0.6573 -0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0559 -1.9230 1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8486 -1.7024 -1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7779 -2.5231 1.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5775 -2.0211 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7384 -1.4615 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0198 1.3456 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5267 -0.1849 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3036 -1.0360 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2591 2.7754 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5934 2.5930 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4129 0.7458 -1.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9063 2.2763 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6026 1.9764 -0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0794 0.3395 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8530 -2.4196 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2446 0.5333 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3358 1.9061 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7681 -0.7586 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9597 -2.2182 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2450 -2.5874 -1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5005 -3.3748 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2460 -3.0530 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3823 -1.1439 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9106 3.6806 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3269 3.3560 0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0661 3.2400 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2901 2.7113 -1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 27 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
4 21 2 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
5 32 1 0 0 0 0
6 10 1 0 0 0 0
6 26 2 0 0 0 0
7 30 3 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 15 1 0 0 0 0
9 13 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 17 2 0 0 0 0
12 22 2 0 0 0 0
12 23 1 0 0 0 0
13 18 1 0 0 0 0
13 31 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 25 2 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 24 2 0 0 0 0
20 38 1 0 0 0 0
21 24 1 0 0 0 0
22 28 1 0 0 0 0
23 27 2 0 0 0 0
23 39 1 0 0 0 0
24 30 1 0 0 0 0
25 26 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 0 0 0 0
28 42 1 0 0 0 0
29 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-quinolin-5-ylprop-2-enamide
4.2 InChl
InChI=1S/C23H13Cl2N3O2/c24-15-6-8-19(25)18(12-15)22-9-7-16(30-22)11-14(13-26)23(29)28-21-5-1-4-20-17(21)3-2-10-27-20/h1-12H,(H,28,29)/b14-11+
4.3 InChlKey
SVENPFFEMUOOGK-SDNWHVSQSA-N
4.4 Canonical SMILES
C1=CC2=C(C=CC=N2)C(=C1)NC(=O)C(=CC3=CC=C(O3)C4=C(C=CC(=C4)Cl)Cl)C#N
4.5 lsomeric SMILES
C1=CC2=C(C=CC=N2)C(=C1)NC(=O)/C(=C/C3=CC=C(O3)C4=C(C=CC(=C4)Cl)Cl)/C#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
