3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
-2.3553 4.7693 0.2698 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.0602 -2.6898 -2.3023 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.6531 -1.1388 1.8925 F 0 0 0 0 0 0 0 0 0 0 0 0
8.9163 -2.8330 -0.2588 F 0 0 0 0 0 0 0 0 0 0 0 0
9.1504 -0.6813 -0.4655 F 0 0 0 0 0 0 0 0 0 0 0 0
8.9830 -1.5664 1.5074 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9779 0.7874 -1.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4927 0.4605 -0.0336 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6727 2.1716 -0.2051 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1891 2.2064 -0.0246 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1085 -0.6147 0.4157 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8305 1.7075 0.0789 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4155 -0.3854 0.6285 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0375 3.3575 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5891 2.8603 -1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6798 2.5763 1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1160 2.9064 -1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2055 2.6292 1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4779 3.3075 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5868 1.1415 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1106 0.4328 0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5290 2.5314 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5597 1.4749 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8153 3.8708 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2081 0.0355 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5697 -0.4607 -0.6336 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8468 -1.8275 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8503 -1.8803 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0676 -2.4336 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9963 -1.5000 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4836 -2.2881 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5752 -2.9322 -1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3859 -2.1428 1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4611 -1.6380 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8356 -4.2469 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6463 -3.4576 1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3710 -4.5095 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3544 4.4055 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1924 3.4704 -2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2554 1.8297 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3519 1.5287 1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3464 2.9851 2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4707 3.9413 -1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4854 2.4989 -2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6287 2.0362 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5600 3.6585 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3117 -0.0826 1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6354 1.1302 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7759 4.3587 0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4338 -0.1301 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8816 -0.3648 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6940 -0.3580 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2558 -3.4101 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8272 -2.2296 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0431 -1.6979 -1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4960 -3.3333 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6212 -5.0657 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0631 -3.6617 2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5735 -5.5330 0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 24 1 0 0 0 0
2 32 1 0 0 0 0
3 33 1 0 0 0 0
4 34 1 0 0 0 0
5 34 1 0 0 0 0
6 34 1 0 0 0 0
7 20 2 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
10 19 2 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
11 27 1 0 0 0 0
12 23 2 0 0 0 0
13 30 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
20 21 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 29 2 0 0 0 0
27 31 1 0 0 0 0
28 32 2 0 0 0 0
28 33 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
30 34 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 35 1 0 0 0 0
33 36 2 0 0 0 0
35 37 2 0 0 0 0
35 57 1 0 0 0 0
36 37 1 0 0 0 0
36 58 1 0 0 0 0
37 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
4.2 InChl
InChI=1S/C24H22F5N5O2S/c1-13-9-20(24(27,28)29)31-34(13)11-21(35)33-7-5-14(6-8-33)23-30-18(12-37-23)17-10-19(36-32-17)22-15(25)3-2-4-16(22)26/h2-4,9,12,14,19H,5-8,10-11H2,1H3
4.3 InChlKey
IAQLCKZJGNTRDO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NN1CC(=O)N2CCC(CC2)C3=NC(=CS3)C4=NOC(C4)C5=C(C=CC=C5F)F)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
