3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
3.1079 2.7625 1.8526 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6949 -2.4610 -0.8068 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5875 -0.9201 0.9863 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2306 -0.2594 0.1280 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7633 1.5041 -0.4089 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8601 -0.8845 -1.3741 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8096 -0.3108 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7199 -1.7875 1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0858 0.5339 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0272 -0.9926 1.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6623 -1.6795 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8508 -0.8078 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5149 0.1707 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8247 -1.2378 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9534 0.4228 1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5228 -0.7909 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9307 -0.4463 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0378 0.8092 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0490 1.2348 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8038 -0.3792 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1508 1.6065 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0206 1.8665 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0657 0.9731 -0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1100 1.1578 -1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9192 -0.0845 -1.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8857 -1.0874 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0046 0.3575 -0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5580 -2.2398 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8178 -2.6079 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9611 1.4137 0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2568 0.8907 -1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8469 -1.6931 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0051 -0.2801 2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5890 -2.5217 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8281 -2.1116 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2007 0.7523 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3214 -1.8499 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5958 -1.1108 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3023 2.5844 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1725 2.9320 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4572 -2.5974 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0564 1.3168 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9769 1.7609 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6361 -0.4875 -2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 41 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 13 1 0 0 0 0
5 22 2 0 0 0 0
6 17 1 0 0 0 0
6 25 2 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
13 16 2 0 0 0 0
14 17 2 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
20 23 2 0 0 0 0
20 38 1 0 0 0 0
21 24 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinolin-8-ol
4.2 InChl
InChI=1S/C19H19ClN4O/c20-16-12-14(19(25)18-15(16)4-3-7-22-18)13-23-8-10-24(11-9-23)17-5-1-2-6-21-17/h1-7,12,25H,8-11,13H2
4.3 InChlKey
OPEJNANYABTIGC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CC2=CC(=C3C=CC=NC3=C2O)Cl)C4=CC=CC=N4
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
