3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-3.4177 -1.9366 -2.0723 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.5947 0.0431 -2.4002 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3970 -1.4792 -1.4118 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6384 -0.2270 0.7104 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4120 2.1301 -0.5834 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1058 0.4732 0.4430 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7076 -1.5856 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5222 0.4548 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2156 0.8738 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5808 0.5087 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1763 -0.5303 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2794 0.1132 0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3114 1.0925 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9815 -1.7911 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6512 -2.4996 1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4134 2.0179 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7983 1.6587 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0266 0.8452 1.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3346 -1.1248 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7146 2.4133 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6587 -0.9665 -1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1848 0.2506 2.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8389 -0.7343 1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8642 -1.8373 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1020 -0.7756 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1750 -0.3744 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0715 -2.8245 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9945 -1.1266 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8659 -1.5438 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7057 -3.5528 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7263 -2.3437 2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4769 -2.2848 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6300 2.6535 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 1.9713 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5261 1.6118 2.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8603 -1.8937 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8856 3.3084 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5775 0.5546 3.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7408 -1.1970 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 13 2 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 18 2 0 0 0 0
9 12 2 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 17 2 0 0 0 0
11 19 2 0 0 0 0
11 21 1 0 0 0 0
12 25 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 20 2 0 0 0 0
16 33 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
18 35 1 0 0 0 0
19 23 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
22 23 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide
4.2 InChl
InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22)
4.3 InChlKey
PTCGDEVVHUXTMP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(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
