3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-7.4275 -2.1857 0.0845 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4927 -3.0057 -0.4524 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8435 -2.2896 1.5707 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3419 -1.6380 -0.2205 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5280 -0.6717 0.6107 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1778 1.8152 0.2259 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4765 1.3015 -0.2335 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4549 0.2215 0.0837 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4448 -2.4710 -0.3640 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1142 1.1441 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8458 0.9624 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2958 0.9898 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0442 0.3754 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6141 -0.6394 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4193 0.5045 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2653 -0.3065 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0210 2.5271 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3890 2.3728 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7341 1.9085 -0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2306 3.1415 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5229 0.3016 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0828 1.5755 -0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0853 -2.0014 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7856 0.6597 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8093 -0.4042 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1334 -0.3165 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5032 -1.6592 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8624 -2.2123 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9788 -0.7032 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6173 -1.0816 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2622 2.2391 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8914 3.1628 0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3188 2.9220 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4023 2.9039 -1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3058 -0.7789 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3027 4.2176 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5773 0.0613 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7903 2.3084 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7664 0.5527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6206 -1.4267 -0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9985 -2.7092 -1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0506 -2.9437 0.3916 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 9 1 0 0 0 0
4 25 1 0 0 0 0
5 15 2 0 0 0 0
6 24 2 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 31 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
8 35 1 0 0 0 0
9 27 2 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
11 16 1 0 0 0 0
11 19 2 0 0 0 0
12 13 1 0 0 0 0
12 18 2 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 21 1 0 0 0 0
14 23 1 0 0 0 0
16 30 1 0 0 0 0
17 20 2 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
19 22 1 0 0 0 0
19 34 1 0 0 0 0
20 36 1 0 0 0 0
21 22 2 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 39 1 0 0 0 0
27 28 1 0 0 0 0
28 40 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methyl-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,2-oxazole-5-carboxamide
4.2 InChl
InChI=1S/C19H14F3N3O3/c1-11-8-16(28-25-11)18(27)24-14-6-2-4-12(9-14)17(26)23-15-7-3-5-13(10-15)19(20,21)22/h2-10H,1H3,(H,23,26)(H,24,27)
4.3 InChlKey
XVOKFRPKSAWELK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NOC(=C1)C(=O)NC2=CC=CC(=C2)C(=O)NC3=CC=CC(=C3)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
