3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
0.4955 -2.7159 0.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8138 2.7769 -0.0789 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1149 -2.1034 -0.6698 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5596 1.3009 -0.8223 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6458 -1.0618 1.3132 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9219 2.4691 1.0559 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1127 1.3027 -0.1885 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8385 -0.7310 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9293 0.6740 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5769 -0.5920 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4949 0.7923 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5867 -1.3539 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7498 1.4113 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0256 -1.4737 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8715 -1.2515 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7036 1.6093 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2463 -0.8288 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2351 0.5493 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3586 -2.8122 -0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7857 2.0382 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0178 -2.5592 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1738 -1.3872 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1590 1.1079 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4225 -3.0015 0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7469 3.0368 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4094 -3.4464 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1946 -2.1069 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4103 -3.4467 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3582 1.6838 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5794 3.1049 -1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3702 1.8631 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 24 1 0 0 0 0
2 13 1 0 0 0 0
2 25 1 0 0 0 0
3 15 1 0 0 0 0
3 19 1 0 0 0 0
4 16 1 0 0 0 0
4 20 1 0 0 0 0
5 15 2 0 0 0 0
6 16 2 0 0 0 0
7 9 1 0 0 0 0
7 18 2 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
14 17 2 0 0 0 0
14 21 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
18 23 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
19 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
dimethyl 5,8-dihydroxyquinoline-6,7-dicarboxylate
4.2 InChl
InChI=1S/C13H11NO6/c1-19-12(17)7-8(13(18)20-2)11(16)9-6(10(7)15)4-3-5-14-9/h3-5,15-16H,1-2H3
4.3 InChlKey
CWVQZJBCYSRLPD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=C(C2=C(C(=C1C(=O)OC)O)N=CC=C2)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
