3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
6.0291 -0.8827 1.5160 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.9833 1.5773 0.3223 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3716 2.6136 -1.6279 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5666 -2.4339 -1.6698 O 0 5 0 0 0 0 0 0 0 0 0 0
5.2753 -2.5461 -0.2961 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5301 0.2471 0.1119 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0497 1.5688 -0.0962 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2631 -1.9581 -0.7432 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.3234 -0.3961 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3167 1.2223 -0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2836 0.6581 1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2542 2.2436 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7477 -0.4433 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1842 1.8470 -0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3723 1.1668 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9826 0.2392 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7930 -1.8550 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7633 -0.0592 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1945 -0.4511 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0051 -2.5453 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1001 1.7521 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2058 -1.8434 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8915 -0.7052 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2283 1.1061 1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6241 -0.1226 0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9031 -1.0755 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5589 -0.9804 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2335 1.7613 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9917 0.6824 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6438 1.2675 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6344 0.1659 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0290 2.9008 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6189 2.8731 0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8790 -2.4364 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1695 -0.4866 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1291 0.0957 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0145 -3.6291 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7992 2.7087 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1495 -2.3808 0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7878 1.5739 2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 16 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 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 23 1 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 24 2 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
M CHG 2 4 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
(4-chloro-3-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
4.2 InChl
InChI=1S/C17H15ClFN3O3/c18-13-6-5-12(11-16(13)22(24)25)17(23)21-9-7-20(8-10-21)15-4-2-1-3-14(15)19/h1-6,11H,7-10H2
4.3 InChlKey
LSPJXCGEFJDMHA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1C2=CC=CC=C2F)C(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]
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
