3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
-1.9426 -2.3730 -0.5543 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.5224 -0.6172 0.0013 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.1807 1.0089 1.4037 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2821 1.4187 -0.7236 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5043 0.5832 -0.3485 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3887 -1.2955 0.9492 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2461 -0.2529 -0.2251 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5463 -0.6251 -0.2959 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0836 1.1915 0.1403 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6110 0.8398 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3804 -1.1976 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9235 0.2847 -1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6924 -1.7257 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6274 -0.0539 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8583 0.7745 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8585 -0.5097 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6754 -0.4489 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3848 2.0305 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8705 0.9511 1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4452 -1.1587 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8195 -0.9735 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3271 0.2930 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4252 1.3329 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7921 0.5229 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8138 1.5305 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1100 1.4048 -1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2605 -2.0518 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5763 -0.6715 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7365 -0.2949 -2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5904 1.1088 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2040 -2.3459 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4991 -2.3522 -0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7477 -0.2221 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4345 -0.7548 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5403 -1.3250 0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4218 2.2452 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3326 1.9246 -1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7699 2.9009 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8288 1.3715 1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7462 0.0261 2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0768 1.6358 1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4783 -1.8266 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7623 2.3431 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 24 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 16 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
9 14 1 0 0 0 0
9 23 2 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 20 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylate
4.2 InChl
InChI=1S/C15H19F4N3O2/c1-14(2,3)24-13(23)22-6-4-21(5-7-22)12-11(16)8-10(9-20-12)15(17,18)19/h8-9H,4-7H2,1-3H3
4.3 InChlKey
AYJVUSHJDGQSOF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=C(C=N2)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
