3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
2.6183 2.3727 -0.8330 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4254 -1.5867 -1.3519 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7059 0.1419 0.4077 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4760 -0.9931 0.2972 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 0.0562 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1257 0.1800 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8189 -1.0572 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9344 1.2523 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5656 0.1686 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5507 1.3214 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9979 -0.0463 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4785 -2.2452 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3141 -0.7101 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2082 1.0354 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6312 -1.2468 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8703 -2.3474 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7053 -0.7222 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5994 1.0235 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3479 0.1446 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0234 3.2584 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0311 2.2439 -0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6146 0.7990 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9051 -3.1219 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8177 -1.3861 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6431 1.7243 1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7130 -1.3229 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3562 -3.2881 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0872 1.7032 1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6171 4.0612 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6385 2.7401 0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1472 3.7005 0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8147 -2.1079 -1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9727 0.8059 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 32 1 0 0 0 0
3 19 1 0 0 0 0
3 33 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 12 2 0 0 0 0
8 10 2 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 21 1 0 0 0 0
11 15 1 0 0 0 0
11 22 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
14 18 2 0 0 0 0
14 25 1 0 0 0 0
15 16 2 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-methoxyquinolin-2-yl)benzene-1,2-diol
4.2 InChl
InChI=1S/C16H13NO3/c1-20-16-9-13(10-6-7-14(18)15(19)8-10)17-12-5-3-2-4-11(12)16/h2-9,18-19H,1H3
4.3 InChlKey
GSERYDSLYCHJAD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=NC2=CC=CC=C21)C3=CC(=C(C=C3)O)O
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
