3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-3.2344 -0.2591 0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9648 2.4203 0.0601 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4733 -1.5418 0.3243 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.5339 -2.5231 -0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6201 0.1350 -0.2382 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2182 -1.4748 0.1747 N 0 3 0 0 0 0 0 0 0 0 0 0
5.0167 -0.1919 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7152 -0.3873 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5199 -0.1052 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2339 -0.4376 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7600 -1.2639 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9262 1.1321 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7653 0.0549 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9361 -0.5909 1.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3748 -1.1834 -0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5411 1.2126 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4150 1.2800 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8569 1.0203 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8690 1.8780 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5823 -0.2326 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0212 1.0586 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2693 -1.0170 -1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3866 0.7187 -1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3655 -1.3141 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4488 0.4326 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5096 -1.2760 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5866 0.4797 -0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2255 -2.2330 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5233 2.0385 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6287 -1.5147 2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7077 0.2509 2.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0208 -0.6264 1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7826 -2.0938 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1518 2.2083 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1129 -0.7545 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8218 2.9528 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0424 1.3765 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
2 17 2 0 0 0 0
3 6 1 0 0 0 0
4 6 2 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
5 35 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
12 16 2 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
21 37 1 0 0 0 0
M CHG 2 3 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
N-(4-butylphenyl)-5-nitrofuran-2-carboxamide
4.2 InChl
InChI=1S/C15H16N2O4/c1-2-3-4-11-5-7-12(8-6-11)16-15(18)13-9-10-14(21-13)17(19)20/h5-10H,2-4H2,1H3,(H,16,18)
4.3 InChlKey
QMVOHFICEFYHMK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=CC=C(C=C1)NC(=O)C2=CC=C(O2)[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
