3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
4.3842 -0.6358 0.6116 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8873 3.3090 1.1571 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2157 -2.5561 0.8676 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6616 0.6305 -2.4148 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3117 0.7791 -0.1839 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7574 1.3844 0.2483 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9211 -0.6175 1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3548 0.0867 0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9975 -0.5722 0.2059 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4382 -0.6577 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6221 0.0223 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5271 1.3879 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3425 -2.0165 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7757 2.1175 0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2396 -1.3603 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6805 -0.6310 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3989 -2.6717 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5656 -1.9802 -1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1157 1.2664 -1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5030 2.7152 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7369 -1.6458 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3373 -0.1384 2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6151 -1.0893 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2460 1.9657 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7231 1.3891 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4517 -2.5999 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6261 1.8489 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5944 -0.0986 -0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3073 -3.7239 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3837 -2.4922 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5093 3.0030 -2.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7799 3.3346 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5022 2.8779 -1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1600 -1.1810 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 34 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 19 2 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
5 25 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 15 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 16 2 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 26 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-acetamido-3-(2-oxo-1H-quinolin-4-yl)propanoic acid
4.2 InChl
InChI=1S/C14H14N2O4/c1-8(17)15-12(14(19)20)6-9-7-13(18)16-11-5-3-2-4-10(9)11/h2-5,7,12H,6H2,1H3,(H,15,17)(H,16,18)(H,19,20)
4.3 InChlKey
XVCNPVJWQKMATF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC(CC1=CC(=O)NC2=CC=CC=C21)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
