3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
-6.4529 2.0072 0.0037 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0471 -0.1809 -0.1762 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5066 0.9645 -0.3989 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6627 -2.2172 0.3449 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3858 -0.3286 -1.0135 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3686 0.9090 1.0541 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8133 -0.5432 -1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6356 0.3223 1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7922 0.5920 -1.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6203 1.4396 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2716 -0.8376 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4883 -0.1422 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7864 0.5028 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2547 -2.2138 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6761 -0.8815 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5394 1.2512 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4675 -2.8506 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8845 -0.1902 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7616 1.9170 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9355 1.1951 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6272 -0.7569 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6105 0.4428 1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2954 -0.4010 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2053 -0.7358 -2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3664 -1.4609 -1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1672 -0.5067 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0903 0.7155 1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4674 0.3101 -2.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2324 1.4658 -1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0629 2.3104 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1581 1.7764 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3328 -2.7851 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6386 1.8425 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5163 -3.9250 0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8108 -0.7467 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7822 2.9948 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0852 -1.4164 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0547 0.7772 2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2912 -0.7597 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 15 2 0 0 0 0
4 17 1 0 0 0 0
5 13 1 0 0 0 0
5 21 2 0 0 0 0
6 13 2 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
14 17 2 0 0 0 0
14 32 1 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 23 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-chloro-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline
4.2 InChl
InChI=1S/C17H16ClN5/c18-13-2-3-14-15(12-13)19-7-4-16(14)22-8-10-23(11-9-22)17-20-5-1-6-21-17/h1-7,12H,8-11H2
4.3 InChlKey
WFBQKKNGRBFJMC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)C4=NC=CC=N4
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
