3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
4.9785 -0.2112 -1.7021 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9802 0.9102 0.1542 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7182 -1.1348 0.1220 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6889 5.2444 1.2552 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4075 0.8453 0.7762 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1236 0.0875 -0.6111 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7002 -2.9751 1.8867 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5384 -2.0315 -0.0585 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2325 -0.3054 -1.1924 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9079 -2.4541 0.1263 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6048 -2.7056 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7014 -1.4347 0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7382 -1.4106 -1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1141 -0.1895 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5382 -2.3334 0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8119 -1.8036 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9634 -0.6167 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9371 -2.5095 0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2399 -0.1360 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3651 -0.8421 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2138 -2.0290 0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2649 1.3867 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7301 -0.3285 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3031 2.4564 -1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3698 1.6202 1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4462 3.7594 -0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1953 2.2251 -2.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5126 2.9232 1.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5508 3.9930 0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8874 -3.3961 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6030 -3.1209 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0554 -3.4429 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1314 -1.1184 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6299 -1.8985 1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7770 -1.0966 -2.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4288 -1.5432 -2.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3165 -1.4769 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5545 0.5152 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8401 -3.4386 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3700 0.7826 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0771 -2.5944 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3542 0.7985 1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4773 4.6038 -1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8120 1.8841 -2.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9231 1.4738 -2.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3971 3.1375 -3.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5971 3.1052 2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
4 29 1 0 0 0 0
5 14 2 0 0 0 0
6 17 1 0 0 0 0
6 22 1 0 0 0 0
7 15 2 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 37 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 38 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 21 2 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 42 1 0 0 0 0
26 29 2 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-fluoro-2-methylphenoxy)-N-(2-oxopiperidin-4-yl)-4-(trifluoromethyl)benzamide
4.2 InChl
InChI=1S/C20H18F4N2O3/c1-11-8-13(21)3-5-16(11)29-17-9-12(20(22,23)24)2-4-15(17)19(28)26-14-6-7-25-18(27)10-14/h2-5,8-9,14H,6-7,10H2,1H3,(H,25,27)(H,26,28)
4.3 InChlKey
DGVDSZXJLNOFBB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)F)OC2=C(C=CC(=C2)C(F)(F)F)C(=O)NC3CCNC(=O)C3
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
