3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
5.0830 -3.9840 0.1866 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.3755 -4.3441 -0.3481 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.5283 1.8313 0.1900 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0536 2.4561 -1.0048 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9848 2.2313 1.5037 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8171 1.9023 0.1513 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9717 1.4192 -0.0292 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1688 1.0767 -0.1723 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1956 1.6228 -1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1215 1.1537 1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2697 2.0504 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3427 1.5800 1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3633 1.2773 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7673 0.0890 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0106 0.0166 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1648 2.4230 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4193 -0.0367 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2596 -1.1656 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8273 -0.6895 1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8908 -0.4712 -1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5358 2.2708 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0303 -1.2861 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8966 -2.4017 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0161 -2.0663 1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0797 -1.8480 -1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2837 -2.4616 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1423 -2.6456 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7075 2.1793 -1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2563 0.5529 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1672 0.0762 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5837 1.3653 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7347 1.7646 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3391 3.1416 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4199 2.6297 1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8588 0.9742 2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7282 3.4158 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1731 -1.1512 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7300 -0.2595 2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8416 0.1310 -2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1886 3.1332 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1175 -1.3442 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2996 -3.3056 0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0623 -2.6756 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1755 -2.2859 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 27 1 0 0 0 0
3 4 2 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
3 14 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 17 2 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 21 2 0 0 0 0
16 36 1 0 0 0 0
17 22 1 0 0 0 0
18 23 2 0 0 0 0
18 37 1 0 0 0 0
19 24 1 0 0 0 0
19 38 1 0 0 0 0
20 25 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 26 2 0 0 0 0
22 41 1 0 0 0 0
23 26 1 0 0 0 0
23 42 1 0 0 0 0
24 27 2 0 0 0 0
24 43 1 0 0 0 0
25 27 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-chloro-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]quinoline
4.2 InChl
InChI=1S/C19H17Cl2N3O2S/c20-14-1-4-16(5-2-14)27(25,26)24-11-9-23(10-12-24)19-7-8-22-18-13-15(21)3-6-17(18)19/h1-8,13H,9-12H2
4.3 InChlKey
GIEHIZKCIZLXLF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)S(=O)(=O)C4=CC=C(C=C4)Cl
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
