3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-4.8338 3.7906 0.4987 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.8158 2.2321 -0.4195 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2541 -1.2106 0.5791 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5858 0.4692 -0.4191 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9666 -0.8560 -1.3462 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5747 -2.3916 0.4547 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0266 -2.0638 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6140 -0.9343 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0360 -0.5917 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0103 -3.4801 1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4803 -1.0676 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2800 0.0963 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9449 0.7980 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9664 -2.1119 -0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5196 0.1590 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8444 1.1747 0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4975 1.9339 -0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1916 -1.9587 -1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2855 1.3123 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6307 2.3159 1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8527 2.3845 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6038 -2.7480 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0762 -1.7707 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6447 -2.9637 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6137 -1.2401 -1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9923 -0.0342 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0235 -0.2782 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6614 -1.4894 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0175 -0.5386 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0021 -3.1541 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0139 -3.7657 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6253 -4.3847 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9957 1.2982 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9782 1.0921 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6014 -0.0751 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4344 -3.0384 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8960 1.1733 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5399 1.6531 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8872 2.8374 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6006 -2.7430 -2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2454 1.3764 -0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2777 3.1410 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1447 2.9588 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 43 1 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
3 29 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
4 33 1 0 0 0 0
5 15 2 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 2 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(7-chloroquinolin-4-yl)amino]pentylamino]ethanol
4.2 InChl
InChI=1S/C16H22ClN3O/c1-12(3-2-7-18-9-10-21)20-15-6-8-19-16-11-13(17)4-5-14(15)16/h4-6,8,11-12,18,21H,2-3,7,9-10H2,1H3,(H,19,20)
4.3 InChlKey
XFICNUNWUREFDP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CCCNCCO)NC1=C2C=CC(=CC2=NC=C1)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
