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
-1.2888 -2.4592 1.1003 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.6176 3.9214 -0.6387 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5099 4.5649 -0.2158 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6877 -2.9500 -2.2232 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0501 0.5507 1.9071 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1462 1.3518 -0.2672 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3332 -2.3648 -0.7276 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0995 1.7471 -1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0200 2.1948 -0.1892 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5225 0.3144 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6391 -0.0301 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0156 -1.3765 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8984 -0.6626 -1.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3453 0.9258 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2890 -2.0907 -1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3200 3.6706 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0644 -1.7611 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5894 0.5890 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3944 0.5440 1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7533 -0.7969 1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7916 -0.2475 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7365 -1.6223 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9556 0.4124 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8904 -2.3680 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1093 -0.3335 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0767 -1.7236 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9586 2.4275 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6976 1.8834 -2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4244 2.1119 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0751 -0.4470 -2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6648 1.3347 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0995 1.9827 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6289 -3.3305 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3506 -2.8055 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9294 1.2967 2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5681 -1.0897 2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9954 1.4948 0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7932 4.8819 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8820 -3.4521 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0334 0.1682 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9752 -2.3042 -0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 16 1 0 0 0 0
2 38 1 0 0 0 0
3 16 2 0 0 0 0
4 15 2 0 0 0 0
5 18 2 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
6 31 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 16 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 17 2 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 19 1 0 0 0 0
14 32 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
23 37 1 0 0 0 0
24 26 1 0 0 0 0
24 39 1 0 0 0 0
25 26 2 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid
4.2 InChl
InChI=1S/C19H15ClN2O4/c20-14-7-3-1-6-13(14)18(24)22-16(19(25)26)9-11-10-17(23)21-15-8-4-2-5-12(11)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26)
4.3 InChlKey
CICRNAAVEZYNSB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CC(=O)N2)CC(C(=O)O)NC(=O)C3=CC=CC=C3Cl
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
