3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
-7.0142 0.1866 1.3564 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.7936 -2.2774 0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3773 1.5340 0.4275 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6856 -1.4968 -0.4065 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9557 1.9606 -1.1192 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7064 0.2260 0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8720 -0.8691 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5938 1.5324 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1753 2.5814 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4980 -0.6768 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6994 -1.6886 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4526 -2.0740 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2569 2.8837 -1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9165 2.6368 2.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2850 -2.8943 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4728 -0.3426 -0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6591 -3.0866 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7849 -0.2394 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5000 0.9461 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9092 0.7011 -1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3843 -1.2783 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8035 1.0481 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6866 1.8211 -1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6895 -1.1495 1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3996 0.0154 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5030 0.1929 2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7780 0.0258 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6299 1.2721 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9494 0.8035 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2489 2.4530 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8915 3.5697 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0445 0.2482 0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2863 3.2552 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0236 3.6385 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1957 2.7881 -2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8451 2.6273 2.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4034 1.8192 3.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3279 3.5668 2.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2099 -2.3649 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6784 -3.6917 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0982 -4.0300 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0917 0.6606 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8584 -2.2001 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3693 1.9574 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0130 -3.1668 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3014 2.6662 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1364 -1.9622 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 12 1 0 0 0 0
2 45 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
4 39 1 0 0 0 0
5 19 2 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 2 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 42 1 0 0 0 0
21 24 2 0 0 0 0
21 43 1 0 0 0 0
22 25 2 0 0 0 0
22 44 1 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol
4.2 InChl
InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
4.3 InChlKey
OVCDSSHSILBFBN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)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
