3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-8.7276 0.5296 -2.5125 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.0860 -3.7532 0.3327 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.9349 0.7241 2.3696 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.4238 2.1590 1.7189 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4900 2.3693 1.0466 F 0 0 0 0 0 0 0 0 0 0 0 0
9.8045 0.9688 -1.5999 F 0 0 0 0 0 0 0 0 0 0 0 0
7.6499 1.1153 -1.2981 F 0 0 0 0 0 0 0 0 0 0 0 0
9.0041 1.1901 0.4162 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.7604 1.4749 -0.9369 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2414 0.4313 1.7134 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9809 -1.4756 -1.4050 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3499 1.5716 -0.8635 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1122 -1.6174 0.6320 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6435 -1.3077 0.2102 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2156 0.6082 0.1225 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0213 -0.3101 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4716 -0.1468 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9361 0.5867 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5237 1.4869 1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5113 0.3399 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6794 -1.4514 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4145 0.4661 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4668 1.2091 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1447 -0.7626 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8115 0.9760 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1781 -0.1266 0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5653 -0.2259 -1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8300 -2.1433 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2001 -0.9960 1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7730 -1.5307 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8384 1.9238 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6023 -0.3990 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4594 -2.0338 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3564 -1.5655 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7194 -0.8933 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7902 0.6080 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0144 -1.1974 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9121 -0.5994 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9679 -1.9370 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2624 1.4854 -1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1899 2.0723 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8746 -1.4664 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4701 -1.8579 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6703 -2.0705 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2470 2.5349 0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6525 1.3836 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4140 2.6044 -1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5148 -2.2393 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7898 -1.6337 1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4825 -3.1269 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8588 -1.4176 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6503 -1.2834 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5755 -1.3440 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 28 1 0 0 0 0
3 19 1 0 0 0 0
4 19 1 0 0 0 0
5 19 1 0 0 0 0
6 36 1 0 0 0 0
7 36 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 32 2 0 0 0 0
11 34 2 0 0 0 0
12 18 2 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 48 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 51 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 28 1 0 0 0 0
21 39 1 0 0 0 0
22 27 2 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
24 29 2 0 0 0 0
24 42 1 0 0 0 0
25 26 2 0 0 0 0
25 31 1 0 0 0 0
26 29 1 0 0 0 0
26 32 1 0 0 0 0
27 30 1 0 0 0 0
28 30 2 0 0 0 0
29 43 1 0 0 0 0
30 44 1 0 0 0 0
31 45 1 0 0 0 0
31 46 1 0 0 0 0
31 47 1 0 0 0 0
33 34 1 0 0 0 0
33 49 1 0 0 0 0
33 50 1 0 0 0 0
35 36 1 0 0 0 0
35 52 1 0 0 0 0
35 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
4.2 InChl
InChI=1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34)
4.3 InChlKey
MLBZKOGAMRTSKP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)C2=NOC(C2)(C3=CC(=CC(=C3)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(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
