3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
6.4081 -1.1643 0.4794 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.3404 -0.8740 -0.7143 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0220 -1.9074 -0.2922 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3994 2.7159 -0.0634 O 0 5 0 0 0 0 0 0 0 0 0 0
6.9492 1.2044 0.3000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1135 0.1748 -0.3621 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7510 1.5237 0.1080 N 0 3 0 0 0 0 0 0 0 0 0 0
-6.0778 0.4713 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4202 0.9545 0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5659 -0.4325 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7314 -0.8692 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1684 1.3601 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4755 -1.3212 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9123 0.9082 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4703 -0.1643 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2657 0.0633 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4622 0.8481 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4250 0.8392 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0249 -0.6863 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8151 -1.4926 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7625 0.5045 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1525 -1.8273 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1264 -0.8288 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7600 0.3835 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3525 1.9966 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4316 -1.5719 1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4296 2.4053 -0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2111 -2.3666 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2440 1.6258 -0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3816 0.7783 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1937 0.5877 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1738 1.4450 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4316 1.2113 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5868 -0.1894 -0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9296 1.1675 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1153 1.8706 -0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1215 -2.3204 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4373 -2.8649 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 19 2 0 0 0 0
4 7 1 0 0 0 0
5 7 2 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
6 35 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 17 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
M CHG 2 4 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
2-(4-ethylphenoxy)-N-(4-fluoro-3-nitrophenyl)acetamide
4.2 InChl
InChI=1S/C16H15FN2O4/c1-2-11-3-6-13(7-4-11)23-10-16(20)18-12-5-8-14(17)15(9-12)19(21)22/h3-9H,2,10H2,1H3,(H,18,20)
4.3 InChlKey
YSZJLXPXVFGTNK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC=C(C=C1)OCC(=O)NC2=CC(=C(C=C2)F)[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
