3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
2.5574 -0.6188 -0.9910 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8690 0.8178 1.0529 F 0 0 0 0 0 0 0 0 0 0 0 0
5.9791 2.5940 -0.0992 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8185 2.4725 0.0365 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6151 0.4415 -1.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2946 -1.9850 -1.4034 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5559 -1.0035 -1.5135 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2933 -0.6643 0.4210 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8187 0.3329 -0.7719 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8608 -1.2571 1.0125 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9365 0.4338 0.2664 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0988 0.0385 0.7461 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0293 -0.7090 -0.1547 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0646 0.3825 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3480 -0.1613 0.2582 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6109 -0.6804 -1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9099 0.8593 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9194 -0.1555 -1.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2324 1.3439 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0428 -1.3585 1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1056 -0.6458 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1451 -0.1514 -0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0232 0.4065 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6799 -1.7158 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9147 1.7947 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8221 -2.0214 1.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3029 0.1733 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0479 0.7990 1.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2918 0.2374 1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3115 1.2523 -0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8514 -1.5828 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0261 -0.9769 -2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4602 1.6679 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1623 0.0531 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7258 0.6864 -2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3970 -0.9409 -2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8786 1.6419 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0611 2.2397 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9694 -1.7105 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4008 -1.1050 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6239 -2.2206 0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3550 -2.7384 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5589 1.1417 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8567 1.8127 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7699 -2.0182 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9388 -1.5516 2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4624 -3.0465 1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7337 1.5472 2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2274 0.3584 1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 15 1 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
3 25 1 0 0 0 0
4 25 1 0 0 0 0
7 22 2 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 26 1 0 0 0 0
11 22 1 0 0 0 0
11 27 1 0 0 0 0
11 43 1 0 0 0 0
12 23 2 0 0 0 0
13 27 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
23 25 1 0 0 0 0
24 42 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1R)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]-N-(1,2-oxazol-3-yl)piperidine-1-carboxamide
4.2 InChl
InChI=1S/C16H20F3N5O4S/c1-16(19,29(26,27)11-9-23(2)21-13(11)14(17)18)10-3-6-24(7-4-10)15(25)20-12-5-8-28-22-12/h5,8-10,14H,3-4,6-7H2,1-2H3,(H,20,22,25)/t16-/m1/s1
4.3 InChlKey
NREKKBAMVWQRES-MRXNPFEDSA-N
4.4 Canonical SMILES
CC(C1CCN(CC1)C(=O)NC2=NOC=C2)(F)S(=O)(=O)C3=CN(N=C3C(F)F)C
4.5 lsomeric SMILES
C[C@@](C1CCN(CC1)C(=O)NC2=NOC=C2)(F)S(=O)(=O)C3=CN(N=C3C(F)F)C
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
