3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
-0.4475 -1.0829 0.3172 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6119 2.4463 0.2210 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9979 -0.3301 -1.9539 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1596 2.6048 0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3175 0.0725 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4565 0.2668 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7626 -0.1960 0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8101 -0.9638 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1805 1.3189 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6487 1.4961 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5456 -0.3862 -0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8492 0.3272 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3515 -0.2593 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5538 -2.1443 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9118 -0.6387 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5909 -0.8548 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9448 -2.0882 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7178 -0.5120 1.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4979 -0.7017 0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4235 3.1766 -0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5035 -1.5512 -2.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3701 1.2776 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7578 -0.1143 2.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0585 -3.1087 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5263 -0.7867 -1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6741 -0.8149 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5258 -3.0059 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1743 -0.5610 2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5618 -0.8983 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3589 3.9315 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2159 2.5379 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3543 3.7142 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9177 -1.3152 -3.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8613 -2.0819 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3403 -2.1934 -2.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 20 1 0 0 0 0
3 11 1 0 0 0 0
3 21 1 0 0 0 0
4 10 2 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 12 2 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
11 15 2 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
13 18 1 0 0 0 0
13 23 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
15 19 1 0 0 0 0
15 25 1 0 0 0 0
16 17 2 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 19 2 0 0 0 0
18 28 1 0 0 0 0
19 29 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
3-methoxy-2-(2-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C17H14O4/c1-19-13-9-5-4-8-12(13)16-17(20-2)15(18)11-7-3-6-10-14(11)21-16/h3-10H,1-2H3
4.3 InChlKey
SJZIKJCJJAPNQI-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1C2=C(C(=O)C3=CC=CC=C3O2)OC
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
