3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
5.0446 -1.8340 -0.9218 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1665 2.4315 -0.9647 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2090 -0.6357 1.6529 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2742 -3.2991 0.6431 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5738 -2.3478 -0.5275 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9012 0.7698 -0.2065 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4548 0.3601 0.0989 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2530 1.2459 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5162 0.9287 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8642 0.2311 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4396 1.8762 -1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6819 0.4571 0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9451 1.7175 -1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7028 0.2985 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1206 0.0718 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6967 1.4102 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6463 0.0231 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4541 -1.0219 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7423 -0.8575 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6269 1.3848 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8233 1.0623 1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8439 -1.1248 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1266 -0.7945 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0166 1.2820 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6251 0.0273 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2077 1.1251 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8594 0.1967 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6676 -2.2456 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7940 -2.7388 -1.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8638 2.4910 -2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2761 -0.0247 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5671 2.2133 -2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0690 -0.3208 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4272 1.2637 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9546 -0.5037 0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1896 2.3756 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3219 1.7880 1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3500 -2.0860 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7015 -1.4798 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6251 2.1783 0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7073 -0.0521 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7783 1.8969 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9374 0.2468 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0809 -3.4459 -2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2824 -2.2253 -2.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4976 -3.3277 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7388 -4.1183 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 29 1 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 28 1 0 0 0 0
4 47 1 0 0 0 0
5 28 2 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 35 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 18 1 0 0 0 0
10 20 2 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 14 2 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 21 2 0 0 0 0
18 22 2 0 0 0 0
18 28 1 0 0 0 0
19 23 2 0 0 0 0
20 24 1 0 0 0 0
20 36 1 0 0 0 0
21 26 1 0 0 0 0
21 37 1 0 0 0 0
22 25 1 0 0 0 0
22 38 1 0 0 0 0
23 27 1 0 0 0 0
23 39 1 0 0 0 0
24 25 2 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 27 2 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[4-[(2-methoxybenzoyl)amino]benzoyl]amino]benzoic acid
4.2 InChl
InChI=1S/C22H18N2O5/c1-29-19-9-5-3-7-17(19)21(26)23-15-12-10-14(11-13-15)20(25)24-18-8-4-2-6-16(18)22(27)28/h2-13H,1H3,(H,23,26)(H,24,25)(H,27,28)
4.3 InChlKey
GYZZRJRJYVMXNS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)NC3=CC=CC=C3C(=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
