3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 1 0 0 0 0 0999 V2000
-1.4875 2.1313 0.3831 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5358 -2.4963 -0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7852 -0.6395 -0.9855 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4464 0.2485 1.0864 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5308 0.9888 0.3360 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5688 -0.1158 -0.3972 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2414 -0.2424 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5582 -1.4430 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8509 1.0954 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9090 -1.4437 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2791 2.1819 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6445 -0.3001 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2431 -2.6608 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0150 -0.1345 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3317 -1.5107 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6312 -2.6908 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7492 2.8922 -0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3894 4.1396 -0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5408 0.0358 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6142 2.8341 1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0999 1.9444 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2601 0.5801 0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7108 -3.5927 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4160 -1.5273 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1642 -3.6312 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4390 2.3738 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7343 -0.6614 -0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7726 4.6054 -1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7114 4.7145 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 10 2 0 0 0 0
3 14 1 0 0 0 0
3 27 1 0 0 0 0
4 14 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
11 17 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
13 16 1 0 0 0 0
13 23 1 0 0 0 0
15 16 2 0 0 0 0
15 24 1 0 0 0 0
16 25 1 0 0 0 0
17 18 2 0 0 0 0
17 26 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-2,4-dioxo-1-prop-2-enylquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C13H11NO4/c1-2-7-14-9-6-4-3-5-8(9)11(15)10(12(14)16)13(17)18/h2-6,10H,1,7H2,(H,17,18)/t10-/m1/s1
4.3 InChlKey
VNDRVBCBOASWAE-SNVBAGLBSA-N
4.4 Canonical SMILES
C=CCN1C2=CC=CC=C2C(=O)[C@H](C1=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
