3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
3.8218 3.0327 -0.4858 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8218 -3.0327 -0.4858 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9211 2.6091 1.7452 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9211 -2.6092 1.7451 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2924 -1.1834 -0.3129 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2924 1.1834 -0.3130 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7219 0.0012 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7218 -0.0012 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4481 -0.1428 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4481 0.1428 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6367 -1.2574 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6367 1.2574 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8163 1.0654 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8163 -1.0654 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4313 1.1447 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4313 -1.1447 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8485 -0.2559 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8485 0.2559 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2650 -2.4575 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2650 2.4575 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4501 -1.4682 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4501 1.4682 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6571 -2.5702 -0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6571 2.5702 -0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5591 2.2792 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5591 -2.2792 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9409 2.0779 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9410 -2.0780 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4944 0.5888 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4945 -0.5887 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6659 -3.3354 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6659 3.3354 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5323 -1.5521 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5324 1.5522 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1182 -3.5201 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1182 3.5200 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3223 3.8459 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3222 -3.8460 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 37 1 0 0 0 0
2 26 1 0 0 0 0
2 38 1 0 0 0 0
3 25 2 0 0 0 0
4 26 2 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 17 2 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 18 2 0 0 0 0
11 19 2 0 0 0 0
12 20 2 0 0 0 0
13 15 2 0 0 0 0
13 25 1 0 0 0 0
14 16 2 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 21 1 0 0 0 0
17 29 1 0 0 0 0
18 22 1 0 0 0 0
18 30 1 0 0 0 0
19 23 1 0 0 0 0
19 31 1 0 0 0 0
20 24 1 0 0 0 0
20 32 1 0 0 0 0
21 23 2 0 0 0 0
21 33 1 0 0 0 0
22 24 2 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-carboxyquinolin-2-yl)quinoline-4-carboxylic acid
4.2 InChl
InChI=1S/C20H12N2O4/c23-19(24)13-9-17(21-15-7-3-1-5-11(13)15)18-10-14(20(25)26)12-6-2-4-8-16(12)22-18/h1-10H,(H,23,24)(H,25,26)
4.3 InChlKey
AFYNADDZULBEJA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CC(=N2)C3=NC4=CC=CC=C4C(=C3)C(=O)O)C(=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
