3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
0.8161 1.0135 0.3122 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4125 -1.0953 -1.1212 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9498 -1.3111 1.3307 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1344 -0.1919 -1.5634 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1448 -2.1443 0.9543 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4748 0.9063 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5718 0.0928 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1342 0.6701 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6699 -0.4875 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6594 2.1193 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1289 0.5088 -0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8532 0.4923 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8489 1.5136 -0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9409 2.5188 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0377 1.7053 0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9870 -0.8188 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1659 1.1823 -1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7350 0.0162 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1972 -2.1888 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0146 -1.0584 2.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0347 -3.4433 -1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8282 2.7831 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7128 -0.1356 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4066 2.4217 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0854 3.4649 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0356 2.0168 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4365 -1.7261 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7483 1.8325 -1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7604 -0.2417 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0415 -1.1684 3.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3831 -1.7914 3.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6402 -0.0554 2.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9404 -3.6275 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8744 -4.2894 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1659 -3.3494 -1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 19 1 0 0 0 0
3 9 1 0 0 0 0
3 20 1 0 0 0 0
4 11 2 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 12 2 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 16 2 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
14 15 2 0 0 0 0
14 25 1 0 0 0 0
15 26 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 21 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
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-methoxyphenyl) 2-acetyloxybenzoate
4.2 InChl
InChI=1S/C16H14O5/c1-11(17)20-13-8-4-3-7-12(13)16(18)21-15-10-6-5-9-14(15)19-2/h3-10H,1-2H3
4.3 InChlKey
HSJFYRYGGKLQBT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=CC=C2OC
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
