3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
1.6074 4.0756 -0.1451 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3826 -1.5800 0.5935 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1804 -3.5651 -0.8336 O 0 5 0 0 0 0 0 0 0 0 0 0
6.7524 -2.5562 1.0303 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2518 1.5173 -0.0548 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9456 -2.7466 0.0882 N 0 3 0 0 0 0 0 0 0 0 0 0
-6.5221 -3.4148 -0.4796 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2683 0.3088 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1063 0.1740 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5725 -0.3168 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1186 -0.4730 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1593 1.6941 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1121 2.2443 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3420 -0.5722 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7501 -1.5817 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6523 0.3445 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3109 3.6687 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6243 -1.4877 -0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2541 -0.3772 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0873 -1.5235 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0074 -2.1851 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9097 -0.2587 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8182 -2.2083 -0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4480 -1.0979 1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7301 -2.0134 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5362 4.7519 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2931 5.8980 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5878 5.4335 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3980 -2.1524 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1524 -1.5558 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0310 2.3381 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9452 -2.1204 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5552 1.3163 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9291 -1.6502 -1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0498 0.3297 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0743 -3.1636 -0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7342 0.2732 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0051 -2.9121 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1345 -0.9206 1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6169 4.7342 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0142 6.9332 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5549 5.9143 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7779 -3.9488 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4286 -3.8720 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 28 1 0 0 0 0
2 29 2 0 0 0 0
3 6 1 0 0 0 0
4 6 2 0 0 0 0
5 9 2 0 0 0 0
5 13 1 0 0 0 0
6 25 1 0 0 0 0
7 29 1 0 0 0 0
7 43 1 0 0 0 0
7 44 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 30 1 0 0 0 0
12 13 2 0 0 0 0
12 31 1 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 21 1 0 0 0 0
15 32 1 0 0 0 0
16 22 2 0 0 0 0
16 33 1 0 0 0 0
17 26 2 0 0 0 0
18 23 1 0 0 0 0
18 34 1 0 0 0 0
19 24 2 0 0 0 0
19 35 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
20 29 1 0 0 0 0
21 36 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 25 1 0 0 0 0
24 39 1 0 0 0 0
26 27 1 0 0 0 0
26 40 1 0 0 0 0
27 28 2 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
M CHG 2 3 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(furan-2-yl)-6-(4-nitrophenyl)pyridin-4-yl]benzamide
4.2 InChl
InChI=1S/C22H15N3O4/c23-22(26)16-5-3-14(4-6-16)17-12-19(15-7-9-18(10-8-15)25(27)28)24-20(13-17)21-2-1-11-29-21/h1-13H,(H2,23,26)
4.3 InChlKey
GTTDVYCKFQYVNN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=COC(=C1)C2=CC(=CC(=N2)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)C(=O)N
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
