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
-2.0874 -2.1012 -0.8030 F 0 0 0 0 0 0 0 0 0 0 0 0
4.3524 0.5477 -0.3984 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2804 -1.2287 1.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7635 1.3600 0.2296 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.8177 -0.6590 -0.6306 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5649 0.0033 0.2295 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3149 -0.1816 0.3798 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1849 0.3164 -0.1585 N 0 3 0 0 0 0 0 0 0 0 0 0
0.1004 -1.2819 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2651 1.2071 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4514 -1.0741 1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6562 0.8656 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9526 0.0785 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7008 -0.3582 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7791 0.4331 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7164 -0.9913 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6568 1.2307 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1383 -0.9533 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2974 1.5203 -1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3300 0.6342 0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1058 -0.9132 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0461 1.3088 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7706 0.2368 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5085 -1.9258 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2513 -1.7938 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1859 1.9406 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3479 1.6693 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3161 -0.6141 2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9506 -2.0367 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5891 0.4934 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2803 1.7653 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1253 2.0802 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0410 -1.7616 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1854 -0.9776 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5142 -1.2169 -1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3885 1.4978 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8664 1.4062 -2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9985 2.5136 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8505 1.4899 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4086 0.8293 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2089 -0.2251 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6369 -1.7676 -0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5309 2.2191 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 14 2 0 0 0 0
4 8 1 0 0 0 0
5 8 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
17 22 2 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 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 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
M CHG 2 4 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate
4.2 InChl
InChI=1S/C15H20FN3O4/c1-15(2,3)23-14(20)18-8-6-17(7-9-18)13-5-4-11(19(21)22)10-12(13)16/h4-5,10H,6-9H2,1-3H3
4.3 InChlKey
YOLVWCABLVHASL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])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
