3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
-5.3763 -0.8257 -0.9701 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4894 -0.9506 0.1960 O 0 5 0 0 0 0 0 0 0 0 0 0
5.4350 1.1072 -0.5667 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7093 -0.0938 0.2329 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5306 -0.1396 0.2597 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7265 1.1595 -0.4303 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8649 0.0757 -0.1498 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.4240 -1.1123 -0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4464 1.1493 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7969 -1.3862 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8220 0.8384 1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6868 -0.0637 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7977 0.0284 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4859 -1.1643 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3826 1.0648 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4771 1.3487 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8714 -1.1051 0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4378 0.0692 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8702 -2.0570 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5363 -0.7506 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5646 1.7100 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9031 1.7823 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3584 -2.0731 -0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6906 -1.8631 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7145 0.3935 2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3861 1.7651 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0242 -2.0743 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8580 1.9619 -0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8821 2.1678 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6314 1.4891 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4557 1.3576 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4402 -1.9806 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 7 1 0 0 0 0
3 7 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 15 1 0 0 0 0
6 18 2 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
M CHG 2 2 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
1-[4-(6-nitropyridin-3-yl)piperazin-1-yl]ethanone
4.2 InChl
InChI=1S/C11H14N4O3/c1-9(16)13-4-6-14(7-5-13)10-2-3-11(12-8-10)15(17)18/h2-3,8H,4-7H2,1H3
4.3 InChlKey
XRKWOGZOQWSBCT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)N1CCN(CC1)C2=CN=C(C=C2)[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
