3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-0.8640 0.7229 0.4255 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4665 -2.2914 -0.6069 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1544 -0.9415 -1.1810 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3030 -1.2865 1.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6032 0.3606 -0.4316 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2280 0.4518 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5135 0.6306 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0430 0.0102 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6185 -0.3506 0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4623 1.3448 -0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2433 -0.2601 0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0870 1.4355 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9184 -1.0678 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6220 -0.1421 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5257 1.2550 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2763 -0.9008 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8837 1.4218 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7590 0.3440 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5277 -0.4700 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9265 -0.2662 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1444 -1.0641 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9239 1.9763 -1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7676 -0.8832 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4908 2.1310 -1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8731 2.1186 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9715 0.9787 -1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9700 -1.7315 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2605 2.3917 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8164 0.4743 0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9626 -0.5216 -1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6243 -0.9087 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2259 0.7768 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2156 -2.9108 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 33 1 0 0 0 0
3 14 2 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 26 1 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 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 2 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
10 12 2 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 16 2 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
17 18 2 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-acetamidophenyl) 2-hydroxybenzoate
4.2 InChl
InChI=1S/C15H13NO4/c1-10(17)16-11-6-8-12(9-7-11)20-15(19)13-4-2-3-5-14(13)18/h2-9,18H,1H3,(H,16,17)
4.3 InChlKey
TWIIVLKQFJBFPW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2O
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
