3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
-7.0404 1.8323 -1.0756 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-10.0814 0.8103 -1.1816 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.5450 0.9401 -0.8962 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3931 0.9898 0.9896 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4212 0.6101 0.7048 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1745 -0.0583 0.3416 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1936 0.9700 0.3277 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4739 1.5153 1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8655 -0.0726 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7584 0.7455 1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1306 -0.8949 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1830 1.3481 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0708 0.3917 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5132 -0.4590 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2355 1.1419 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3407 0.2038 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5084 0.3187 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9040 -1.6871 0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1259 -1.1065 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4528 -1.8019 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0507 0.2688 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7177 0.2723 -0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8337 -0.1133 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2291 -2.1190 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3261 -1.1507 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8524 0.9606 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1939 -1.3323 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9858 -1.7852 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7834 -1.0983 -0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3791 0.3596 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1467 2.0239 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6863 2.2917 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0524 0.6496 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1346 -0.7977 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6025 0.0869 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5401 1.4646 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4802 -1.3113 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9018 -1.7365 0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3276 2.1219 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8699 1.8562 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0845 -0.3748 0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3066 -0.1213 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0862 1.9259 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5593 1.6593 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0521 -0.2739 -1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4710 -0.5665 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1710 -2.3155 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3156 -2.8610 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9468 -1.7455 -1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3447 -1.5484 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9407 -1.3793 1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5100 -3.0674 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7954 2.0298 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0315 -2.8470 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2218 -1.6848 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9318 -1.6625 -1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1413 1.9841 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 30 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 21 1 0 0 0 0
7 30 1 0 0 0 0
7 57 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 23 1 0 0 0 0
18 24 2 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
19 28 1 0 0 0 0
20 25 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 26 1 0 0 0 0
22 26 2 0 0 0 0
22 29 1 0 0 0 0
23 27 2 0 0 0 0
24 27 1 0 0 0 0
24 52 1 0 0 0 0
25 30 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 53 1 0 0 0 0
27 55 1 0 0 0 0
28 29 2 0 0 0 0
28 54 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
4.2 InChl
InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
4.3 InChlKey
CEUORZQYGODEFX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)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
