3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
-2.8986 -2.7001 0.5190 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9359 -2.3288 -0.5657 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0422 0.2369 0.0225 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9653 1.2492 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4236 0.5318 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3356 0.6309 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3733 -0.4889 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8332 1.8649 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9582 0.2954 1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9626 0.4029 -1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7325 -0.1765 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1925 2.1772 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1422 1.1566 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2296 -0.2780 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2338 -0.1707 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8674 -0.5113 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9783 -1.8915 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8680 1.8582 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8765 1.9343 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2322 -0.7388 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1326 2.6934 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4697 0.4705 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4775 0.6622 -2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4973 -0.9472 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5123 3.2150 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2004 1.4005 -0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7227 -0.5437 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7302 -0.3528 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8571 -0.9581 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6254 -3.6420 0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 30 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 11 2 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
9 14 1 0 0 0 0
9 22 1 0 0 0 0
10 15 2 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(benzylamino)benzoic acid
4.2 InChl
InChI=1S/C14H13NO2/c16-14(17)12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9,15H,10H2,(H,16,17)
4.3 InChlKey
JGQKORRBYIBYOF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CNC2=CC=CC=C2C(=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
