3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-6.8307 -2.1781 -0.0259 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8307 -2.1781 0.0258 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9708 2.0431 -0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9706 2.0430 0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3643 0.3255 -0.0071 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3642 0.3254 0.0068 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.3070 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1488 1.0198 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 1.0197 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2024 2.4042 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2027 2.4042 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0002 3.1022 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6580 0.8583 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6579 0.8582 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0986 -0.8777 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0985 -0.8777 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6945 -0.2192 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6944 -0.2192 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9970 0.1010 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9969 0.1011 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4033 -0.5735 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4034 -0.5736 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0509 -1.8320 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0510 -1.8320 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0511 -2.7759 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0511 -2.7759 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0911 3.0135 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0914 3.0134 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0002 4.1884 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2601 -0.6864 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 -0.6865 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3641 -1.2527 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3641 -1.2527 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3007 1.1454 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3005 1.1454 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8674 0.4022 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8675 0.4021 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1135 -2.0268 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1135 -2.0269 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0427 -3.8560 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0428 -3.8560 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 25 1 0 0 0 0
2 16 1 0 0 0 0
2 26 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 30 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 31 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 2 0 0 0 0
10 12 2 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 21 2 0 0 0 0
16 20 1 0 0 0 0
16 22 2 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
23 25 2 0 0 0 0
23 38 1 0 0 0 0
24 26 2 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(furan-2-yl)-N-[6-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pyridin-2-yl]prop-2-enamide
4.2 InChl
InChI=1S/C19H15N3O4/c23-18(10-8-14-4-2-12-25-14)21-16-6-1-7-17(20-16)22-19(24)11-9-15-5-3-13-26-15/h1-13H,(H2,20,21,22,23,24)/b10-8+,11-9+
4.3 InChlKey
YUFJMFXVUUMVCA-GFULKKFKSA-N
4.4 Canonical SMILES
C1=CC(=NC(=C1)NC(=O)C=CC2=CC=CO2)NC(=O)C=CC3=CC=CO3
4.5 lsomeric SMILES
C1=CC(=NC(=C1)NC(=O)/C=C/C2=CC=CO2)NC(=O)/C=C/C3=CC=CO3
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
