3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
-4.0842 3.5665 0.3577 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.7193 0.4504 0.2852 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4469 -2.0730 0.5641 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2107 -0.5133 -1.7365 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1684 -0.8069 0.7236 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7901 -0.6783 0.0902 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8545 -1.4628 -0.5880 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7454 -1.4630 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7054 -0.5645 -1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0660 -2.3798 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8152 0.1522 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1634 -1.6027 1.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7181 -0.1122 1.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0408 0.2302 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9317 -0.2716 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8614 -0.7703 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4418 1.5592 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0877 -0.4739 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6633 1.8842 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4888 0.8775 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9472 0.9411 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7233 1.1764 -0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7044 2.3045 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9983 1.0025 0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5154 0.1597 -1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0391 -1.1321 -1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2184 -2.0848 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 -1.1791 -1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1941 0.1784 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8170 -2.9369 1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4586 -3.1219 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0608 0.7163 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4120 0.8832 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6553 -2.3339 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7679 -0.9655 2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2306 0.7776 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9494 -0.7457 2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6669 -0.3687 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8027 2.3385 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3272 0.2535 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5534 -2.1403 0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0996 2.1924 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3062 3.0093 -0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6271 2.7194 -1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9621 2.2380 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6742 1.6591 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9564 1.3659 0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1500 0.0100 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4726 0.3724 -1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6149 -1.9678 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 41 1 0 0 0 0
4 15 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 38 1 0 0 0 0
7 18 1 0 0 0 0
7 26 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 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 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
22 25 2 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl N-[1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl]carbamate
4.2 InChl
InChI=1S/C19H24ClN3O3/c1-12(2)26-19(25)22-14-5-8-23(9-6-14)11-13-10-16(20)15-4-3-7-21-17(15)18(13)24/h3-4,7,10,12,14,24H,5-6,8-9,11H2,1-2H3,(H,22,25)
4.3 InChlKey
CWIXCQOSULUGBT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC(=O)NC1CCN(CC1)CC2=CC(=C3C=CC=NC3=C2O)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
