3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-0.7319 -3.2486 0.3726 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7835 3.0267 1.1080 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1569 2.9608 -1.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4576 1.1525 -2.2104 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6112 -1.1024 -0.5873 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3291 -2.4369 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1002 -2.7537 -1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4503 -0.9756 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1916 -2.4162 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7445 -0.4550 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1530 -0.1270 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8573 -0.5080 1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0222 0.8700 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2656 1.2237 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9698 0.8426 1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6037 -1.1544 0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6740 1.7085 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1591 1.4956 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7407 -0.5288 1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0184 0.7961 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1447 1.6300 -1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2329 -2.7607 -0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3012 -3.0307 0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0813 -3.8222 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1398 -2.2120 -2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0247 -0.5483 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6147 -0.4947 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3112 -1.1734 1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8143 1.8936 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5041 1.2077 2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4648 -2.1803 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4116 2.5221 -0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4114 -1.0726 1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9055 1.2818 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3142 3.1873 1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5634 3.4650 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 17 1 0 0 0 0
2 35 1 0 0 0 0
3 21 1 0 0 0 0
3 36 1 0 0 0 0
4 21 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
12 15 2 0 0 0 0
12 28 1 0 0 0 0
13 18 2 0 0 0 0
13 21 1 0 0 0 0
14 17 2 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
16 19 1 0 0 0 0
16 31 1 0 0 0 0
18 20 1 0 0 0 0
18 32 1 0 0 0 0
19 20 2 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid
4.2 InChl
InChI=1S/C16H15NO4/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21/h1-6,8-9,18H,7,10H2,(H,17,19)(H,20,21)
4.3 InChlKey
DLFOKZQWYFNKCL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C(=O)O)NC(=O)CCC2=CC=C(C=C2)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
