3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-2.3933 3.1843 -0.0846 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7654 -0.4236 0.1001 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8737 0.7786 0.3449 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3397 -2.2404 0.0787 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4161 0.6051 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1960 -0.3226 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7503 -0.1534 0.2399 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8950 0.4750 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5534 -0.0010 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9462 -1.0576 -0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6176 -0.9235 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9431 -0.4438 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8356 1.3823 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1436 1.8477 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1968 0.9377 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9843 -1.3818 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7010 -2.7393 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3734 -3.1129 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7608 3.5891 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4028 1.2269 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3320 1.2918 0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2182 -0.9823 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2190 -0.9674 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7481 -0.7762 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8540 1.1212 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8871 1.1084 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9329 -1.4234 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2225 -1.8782 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9409 -1.5186 -0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8532 -0.4998 -1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7270 1.4026 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9035 1.3757 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0402 2.1233 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2378 1.2444 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0227 -1.0606 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4936 -3.4782 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0913 -4.1600 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2488 3.2422 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7727 4.6837 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3046 3.2855 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 27 1 0 0 0 0
3 7 1 0 0 0 0
3 31 1 0 0 0 0
3 32 1 0 0 0 0
4 11 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 2 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine
4.2 InChl
InChI=1S/C15H21N3O/c1-11(16)5-3-7-17-14-10-13(19-2)9-12-6-4-8-18-15(12)14/h4,6,8-11,17H,3,5,7,16H2,1-2H3
4.3 InChlKey
NBAFIBBHADOTMU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CCCNC1=C2C(=CC(=C1)OC)C=CC=N2)N
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
