3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
2.8890 2.8752 -0.7330 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2158 -1.1460 -1.7923 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7313 -0.3759 0.2800 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7166 0.0265 0.6512 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9829 -2.1683 0.4881 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6413 1.1365 0.7518 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0885 0.6199 0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6056 0.1649 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3610 1.8925 2.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4668 -0.0980 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4667 -0.9484 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8071 -0.7561 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1070 1.4486 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4285 1.6308 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2784 0.5316 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9122 -0.5433 -0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6409 -1.8799 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1454 -3.1382 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8206 -3.2271 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9614 3.9547 -0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5495 1.8143 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2573 -0.0630 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7737 1.4646 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0214 -0.8913 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0512 2.7365 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3458 2.2938 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4975 1.2406 2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3027 0.5763 -1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8443 -0.9896 -0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4385 2.2957 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3127 0.6790 -0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6817 -1.7809 -0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7761 -4.0178 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3779 -4.1846 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1548 -1.4275 -1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6100 4.0867 0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1375 3.8505 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5004 4.8688 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 35 1 0 0 0 0
3 16 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 24 1 0 0 0 0
5 11 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 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 16 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 14 2 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
15 31 1 0 0 0 0
17 18 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(6-methoxyquinolin-8-yl)amino]pentanoic acid
4.2 InChl
InChI=1S/C15H18N2O3/c1-10(5-6-14(18)19)17-13-9-12(20-2)8-11-4-3-7-16-15(11)13/h3-4,7-10,17H,5-6H2,1-2H3,(H,18,19)
4.3 InChlKey
KIMKJIXTIWKABF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)NC1=C2C(=CC(=C1)OC)C=CC=N2
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
