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
-0.8538 -1.9984 0.7883 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7607 0.7198 0.5852 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8951 1.9792 -1.8974 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8020 -0.9383 -1.9837 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0384 -1.5967 -0.8269 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1316 -0.5461 0.6418 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8583 -0.0126 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4887 -0.8933 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5369 -0.2744 -0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6567 0.2549 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5096 1.1089 -1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8060 -0.6461 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4751 0.4786 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8270 1.3560 -0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8759 -0.4210 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4973 1.4559 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9356 0.1038 0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5570 1.9807 1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7762 1.3046 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9703 -3.1974 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3630 -0.2180 1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2562 -1.3632 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3491 2.2325 -1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5708 2.0196 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4338 2.9162 1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5977 1.7190 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0140 1.6543 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6328 -3.0471 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0066 -3.5496 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3404 -3.9608 0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1896 -1.9182 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8470 -0.2445 2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4442 -1.2109 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3834 0.1291 1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0644 -1.3566 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 11 1 0 0 0 0
3 27 1 0 0 0 0
4 9 2 0 0 0 0
5 15 1 0 0 0 0
5 31 1 0 0 0 0
6 17 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 12 2 0 0 0 0
9 10 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 22 1 0 0 0 0
13 14 2 0 0 0 0
14 23 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 24 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 25 1 0 0 0 0
19 26 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2,3-dihydroxyphenyl)-(2-hydroxy-4,6-dimethoxyphenyl)methanone
4.2 InChl
InChI=1S/C15H14O6/c1-20-8-6-11(17)13(12(7-8)21-2)15(19)9-4-3-5-10(16)14(9)18/h3-7,16-18H,1-2H3
4.3 InChlKey
IYKKVJSOAPKTPD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C(=C1)OC)C(=O)C2=C(C(=CC=C2)O)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
