3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 0 0 0 0 0 0999 V2000
3.4234 -1.2904 1.1363 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1686 -2.7578 0.1360 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4024 -1.4123 -1.0348 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.4647 1.4873 0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2519 2.6365 -0.1467 O 0 5 0 0 0 0 0 0 0 0 0 0
4.0203 0.5821 -0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2074 -0.4913 0.0973 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0688 1.3979 -0.0827 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.6201 -0.6271 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8735 -0.0204 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3762 0.2645 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4830 -0.4681 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1684 -0.9324 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7669 0.0758 0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0487 -1.0315 -1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7367 0.9017 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6388 1.3425 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6757 1.8070 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5971 -1.4641 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3773 -1.5340 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3033 -1.5034 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0421 -1.9972 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4573 0.3889 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6291 -0.5911 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0940 0.9714 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9253 -1.6867 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2430 -1.5669 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2966 -0.1530 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4029 2.1049 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8330 2.8813 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
3 19 1 0 0 0 0
4 11 2 0 0 0 0
5 8 1 0 0 0 0
6 8 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
10 13 2 0 0 0 0
10 17 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
12 19 1 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
M CHG 2 5 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
4.2 InChl
InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)
4.3 InChlKey
MKXKFYHWDHIYRV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F
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
