3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 0 0 0 0 0 0999 V2000
3.3536 -1.4060 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9161 0.2099 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4339 -2.2364 0.0149 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2919 1.1220 -0.0386 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.4558 2.3252 -0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2580 0.1078 0.0344 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0276 1.1951 -0.0233 N 0 3 0 0 0 0 0 0 0 0 0 0
2.8791 0.8050 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2962 0.6497 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3523 -0.4828 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5313 -0.7217 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9882 -0.7695 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9865 1.8927 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1211 0.3267 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6090 1.6354 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4033 1.5181 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8008 -1.2972 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6925 0.9685 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8850 -0.4148 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9358 -1.1176 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4192 -1.0243 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3299 -1.9993 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2625 0.0273 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5681 -1.3138 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6920 -1.8056 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3499 2.9160 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0780 2.4791 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2706 2.5958 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9425 -2.3714 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8334 0.9474 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5550 1.6300 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8964 -0.8135 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1717 -3.0680 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5573 -1.7498 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 21 1 0 0 0 0
2 23 1 0 0 0 0
3 20 2 0 0 0 0
4 7 1 0 0 0 0
5 7 2 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
6 30 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 16 2 0 0 0 0
10 12 1 0 0 0 0
11 17 2 0 0 0 0
12 14 2 0 0 0 0
12 25 1 0 0 0 0
13 15 2 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 19 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 24 1 0 0 0 0
22 33 1 0 0 0 0
23 24 2 0 0 0 0
24 34 1 0 0 0 0
M CHG 2 4 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
N-dibenzofuran-3-yl-5-nitrofuran-2-carboxamide
4.2 InChl
InChI=1S/C17H10N2O5/c20-17(14-7-8-16(24-14)19(21)22)18-10-5-6-12-11-3-1-2-4-13(11)23-15(12)9-10/h1-9H,(H,18,20)
4.3 InChlKey
URUVDCCYSJEGQQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C3=C(O2)C=C(C=C3)NC(=O)C4=CC=C(O4)[N+](=O)[O-]
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
