3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
7.2201 2.8917 0.3611 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1275 2.4404 0.7761 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7074 1.2950 1.7445 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8338 -1.3274 2.0249 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7888 -1.3268 0.4170 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2475 1.8948 -0.8606 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0743 -0.6966 -1.0590 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8240 1.4143 0.2944 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7561 -2.2324 0.6269 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4335 -2.2555 0.0701 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3855 -0.3728 0.5597 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3211 0.8683 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3093 -0.2472 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3457 1.8855 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7638 0.3439 -0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9322 1.5887 -1.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9713 -0.4123 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6806 -1.6645 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0772 -2.7395 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2708 -2.0710 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2244 -1.7657 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7687 -0.8347 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0886 -0.1819 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6566 -1.3917 0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1340 -2.1321 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9055 -0.7734 1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3830 -1.5141 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3404 1.1979 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1243 -0.9070 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5625 1.7450 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6993 0.9280 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9973 3.0315 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5115 3.3219 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1408 -0.1370 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8019 -0.4027 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4565 1.1525 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9463 2.0610 -1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8941 0.8862 -2.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6516 2.3760 -2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3271 0.2859 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4120 -3.1654 0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2341 -3.3084 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1048 -3.4692 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8454 -2.6560 -2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1907 -0.2463 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0441 -1.5696 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0387 -1.9401 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7710 2.7660 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1227 -0.9750 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5405 3.8912 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3074 2.8842 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9502 2.4709 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1544 3.4862 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2832 4.2076 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
3 14 1 0 0 0 0
4 24 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 28 1 0 0 0 0
6 32 1 0 0 0 0
7 21 2 0 0 0 0
8 31 2 0 0 0 0
9 18 2 0 0 0 0
10 18 1 0 0 0 0
10 21 1 0 0 0 0
10 41 1 0 0 0 0
11 29 1 0 0 0 0
11 31 1 0 0 0 0
11 49 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
22 23 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 28 1 0 0 0 0
23 29 2 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
28 30 2 0 0 0 0
29 47 1 0 0 0 0
30 31 1 0 0 0 0
30 48 1 0 0 0 0
32 33 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide
4.2 InChl
InChI=1S/C22H21F4N3O4/c1-4-32-16-9-19(30)27-11-14(16)12-5-6-13(15(23)7-12)8-20(31)28-18-10-17(33-29-18)21(2,3)22(24,25)26/h5-7,9-11H,4,8H2,1-3H3,(H,27,30)(H,28,29,31)
4.3 InChlKey
IDXKJSSOUXWLDB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC(=O)NC=C1C2=CC(=C(C=C2)CC(=O)NC3=NOC(=C3)C(C)(C)C(F)(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
