3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
1.7311 3.7284 -0.8415 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7452 -3.1788 -2.0032 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3827 4.4369 -0.4559 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1267 0.5438 1.8992 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2141 1.1996 -0.3237 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3568 -2.4687 -0.5249 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0416 1.5803 -1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0610 2.0632 -0.2912 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4924 0.1690 -0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6032 -0.0960 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0071 -1.4237 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8992 -0.8604 -1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2773 0.9181 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3184 -2.2697 -1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4277 3.5199 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0522 -1.7337 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6564 0.5019 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3221 0.6108 1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7087 -0.7127 1.7109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8754 -0.3254 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6850 -0.5790 1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1586 -0.8142 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8295 -1.3560 1.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3031 -1.5913 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1385 -1.8622 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6504 1.6459 -2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8860 2.2790 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3335 2.0525 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0828 -0.7035 -2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7507 1.1933 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0090 1.9649 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6720 -3.4192 -0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3600 -2.7641 1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8321 1.4080 2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5201 -0.9476 2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4613 -0.1884 2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5182 -0.6553 -1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9264 4.6787 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4805 -1.5664 2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5402 -1.9923 -1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0287 -2.4686 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 38 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 17 2 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
5 30 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 15 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 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 29 1 0 0 0 0
13 18 1 0 0 0 0
13 31 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-benzamido-3-(2-oxo-1H-quinolin-4-yl)propanoic acid
4.2 InChl
InChI=1S/C19H16N2O4/c22-17-11-13(14-8-4-5-9-15(14)20-17)10-16(19(24)25)21-18(23)12-6-2-1-3-7-12/h1-9,11,16H,10H2,(H,20,22)(H,21,23)(H,24,25)
4.3 InChlKey
WPXPRJVFLONKAC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)NC(CC2=CC(=O)NC3=CC=CC=C32)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
