3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 0 0 0 0 0 0999 V2000
1.9424 1.2277 0.0698 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2492 -0.6303 -0.2775 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2083 -2.4392 -0.2102 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7298 2.0681 -0.1763 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3978 -2.8079 -0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6709 0.7191 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4049 -0.6486 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3808 1.6353 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9106 -1.1099 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6961 1.1785 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9602 -0.1910 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5325 -1.5928 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0058 0.3402 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1054 3.1043 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8781 -0.9941 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3398 1.0115 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9317 -0.8709 0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9586 3.7091 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7241 3.3703 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1513 3.3977 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7317 -1.6613 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4937 1.6670 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1646 0.2917 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3938 1.6190 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3998 -2.9726 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5609 1.5758 -0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9690 0.0372 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9554 -1.1774 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4446 -1.6763 1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 9 1 0 0 0 0
3 25 1 0 0 0 0
4 10 1 0 0 0 0
4 26 1 0 0 0 0
5 12 2 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
10 11 1 0 0 0 0
12 15 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-6-methoxy-2,8-dimethylchromen-4-one
4.2 InChl
InChI=1S/C12H12O5/c1-5-4-7(13)8-10(15)12(16-3)9(14)6(2)11(8)17-5/h4,14-15H,1-3H3
4.3 InChlKey
PRGZBQOFSHAQEK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2=C(O1)C(=C(C(=C2O)OC)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
