3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 0 0 0 0 0 0999 V2000
0.3118 0.5295 2.1319 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8596 2.1972 -1.8003 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6031 2.4549 0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5202 1.6257 1.2153 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1420 -0.4109 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4245 -0.3395 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1833 -0.0458 1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8921 0.4625 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5204 0.4865 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6573 -1.6621 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4158 -1.4523 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1576 0.0847 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6657 0.1861 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9228 -2.0399 0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6731 -1.1665 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5612 -1.7527 -1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6862 -0.9336 -1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3816 1.7760 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0850 -2.3514 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5650 -2.1170 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7730 0.7469 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5495 0.8159 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3247 -3.0135 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6598 -1.4598 -0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5781 -2.6254 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5781 -1.1678 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3451 2.2092 1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6946 1.8891 1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5106 3.0815 -2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 18 1 0 0 0 0
2 29 1 0 0 0 0
3 18 2 0 0 0 0
4 9 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 10 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
8 12 2 0 0 0 0
8 18 1 0 0 0 0
9 13 2 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
13 17 1 0 0 0 0
13 22 1 0 0 0 0
14 15 2 0 0 0 0
14 23 1 0 0 0 0
15 24 1 0 0 0 0
16 17 2 0 0 0 0
16 25 1 0 0 0 0
17 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-aminobenzoyl)benzoic acid
4.2 InChl
InChI=1S/C14H11NO3/c15-12-8-4-3-7-11(12)13(16)9-5-1-2-6-10(9)14(17)18/h1-8H,15H2,(H,17,18)
4.3 InChlKey
KORKIRUGUNPQML-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C(=O)C2=CC=CC=C2N)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
