3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
-8.3217 2.0660 0.5136 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-11.0537 0.3819 0.5669 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.7139 1.8035 -0.7073 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5659 -3.3638 -0.2505 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2318 0.1409 -0.3774 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0269 -1.6689 -0.4380 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9099 0.3627 0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1923 0.4569 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8685 0.0686 0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4773 0.5212 0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3292 1.4767 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1619 1.1313 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6155 -0.3541 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9015 -1.4283 1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6807 0.8216 -0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9447 1.3818 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5299 0.7720 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3553 0.0765 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0619 1.8327 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1829 -2.2366 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7952 2.2575 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6342 -0.2771 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1166 -0.3181 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3250 0.3447 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1031 -1.7002 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5198 -0.3742 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2980 -2.4192 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5064 -1.7562 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1989 -0.0623 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3571 -0.3022 0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5240 0.3116 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2446 0.6015 1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1638 2.2616 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3483 1.9873 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3187 1.8776 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1594 1.6551 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4166 -1.6523 2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9409 -1.7687 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8212 0.0440 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6913 0.3603 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0756 -0.5570 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7200 1.4954 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5492 1.3236 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7275 -0.6175 -1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7239 2.5326 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4392 -2.2293 -1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4807 3.2774 0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4386 -1.0059 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6297 -0.8020 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9379 1.3668 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1908 -2.2640 -0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2881 -3.4954 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4278 -2.3329 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 26 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 20 2 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
5 41 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
6 46 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 50 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 2 0 0 0 0
10 19 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 18 1 0 0 0 0
14 20 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 2 0 0 0 0
19 45 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[4-[2-(2,3-dichloroanilino)ethylamino]butoxy]-3,4-dihydro-1H-quinolin-2-one
4.2 InChl
InChI=1S/C21H25Cl2N3O2/c22-17-4-3-5-18(21(17)23)25-12-11-24-10-1-2-13-28-16-8-6-15-7-9-20(27)26-19(15)14-16/h3-6,8,14,24-25H,1-2,7,9-13H2,(H,26,27)
4.3 InChlKey
JYRMMVXVCMXLIK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)NC2=C1C=CC(=C2)OCCCCNCCNC3=C(C(=CC=C3)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
