3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-2.2031 2.9093 0.5852 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0146 0.8591 0.8315 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1807 -0.1696 -0.7390 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8359 -0.9829 1.9570 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6005 -2.2690 -0.5074 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1628 0.8852 -0.8802 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5810 0.3006 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0294 -0.0431 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9139 1.6087 -2.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1279 0.0510 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4179 -0.6815 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0140 -1.0166 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3376 -0.7407 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5228 1.3628 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8280 1.6274 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7351 0.5786 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2301 -1.8151 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8069 -3.1066 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4932 -3.2779 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2079 3.9204 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1097 1.6052 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2902 1.0318 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6463 -0.5915 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0377 0.8687 1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3078 -0.7316 1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4388 -1.1140 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0363 0.9246 -3.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6307 2.4271 -2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9124 2.0396 -2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4112 -1.6046 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1460 -0.0006 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1892 2.1681 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2604 -1.6902 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7390 -1.4547 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1803 -1.6387 2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4821 -3.9498 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1055 -4.2648 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6308 0.2118 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6828 4.8756 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3835 3.7866 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8642 4.0006 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 38 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 26 1 0 0 0 0
4 11 1 0 0 0 0
4 34 1 0 0 0 0
4 35 1 0 0 0 0
5 12 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 27 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 14 2 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 2 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
17 18 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(5-aminopentan-2-ylamino)-6-methoxyquinolin-5-ol
4.2 InChl
InChI=1S/C15H21N3O2/c1-10(5-3-7-16)18-12-9-13(20-2)15(19)11-6-4-8-17-14(11)12/h4,6,8-10,18-19H,3,5,7,16H2,1-2H3
4.3 InChlKey
DCIFAKQLYKKQAG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CCCN)NC1=CC(=C(C2=C1N=CC=C2)O)OC
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
