3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-0.3197 -0.9597 0.6235 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3618 1.2904 -0.9843 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7551 0.4691 -1.1671 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9570 -0.9732 -1.1434 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4201 2.0611 1.2253 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9994 0.5850 0.3444 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5148 -0.8089 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0203 -0.5696 0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6612 0.1968 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5808 0.0267 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2147 -0.9022 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7697 0.9075 1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8768 -1.2905 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4318 0.5190 1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7604 -2.0988 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1379 -0.3548 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8925 -0.4275 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0721 -2.5529 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1381 -1.7173 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0323 0.0000 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3420 0.7210 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2971 2.2643 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0545 3.6146 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8441 -1.5015 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1036 1.7659 1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5278 -2.1463 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7379 1.0714 1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9525 -2.7800 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7281 0.2175 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2638 -3.5584 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1594 -2.0713 0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2464 1.3954 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2504 1.7546 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1295 0.2231 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6144 0.7118 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1048 3.6104 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0014 4.3648 0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8786 3.8718 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 22 1 0 0 0 0
3 16 2 0 0 0 0
4 20 2 0 0 0 0
5 22 2 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 15 2 0 0 0 0
7 16 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 17 2 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 14 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 19 2 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-acetamidophenyl) 2-acetyloxybenzoate
4.2 InChl
InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)
4.3 InChlKey
FEJKLNWAOXSSNR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2OC(=O)C
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
