3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
1.3058 2.0207 -0.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4900 -2.6732 0.0490 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0270 -1.8531 -0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1098 0.3101 2.2415 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8554 0.6751 0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1265 -0.3113 -0.2387 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8348 -0.3454 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5514 0.4558 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2142 0.9957 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4009 -0.6874 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0097 0.2557 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8050 -1.3486 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0277 1.6905 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5655 1.3415 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7334 0.1902 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6785 0.1294 -1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1560 -1.0002 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5357 0.3418 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1150 -0.0001 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0601 -0.0613 -1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7783 -0.1259 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6223 2.5951 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8636 2.3864 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1343 0.1763 -2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9113 -1.7808 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6767 -0.0506 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5713 -0.1587 -2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5287 -2.7959 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7710 0.2395 2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3855 -0.1388 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4601 -0.3310 0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 28 1 0 0 0 0
3 10 2 0 0 0 0
4 15 1 0 0 0 0
4 29 1 0 0 0 0
5 18 1 0 0 0 0
5 30 1 0 0 0 0
6 21 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 14 2 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
13 22 1 0 0 0 0
14 18 1 0 0 0 0
14 23 1 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
16 24 1 0 0 0 0
17 18 2 0 0 0 0
17 25 1 0 0 0 0
19 21 2 0 0 0 0
19 26 1 0 0 0 0
20 21 1 0 0 0 0
20 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
4.2 InChl
InChI=1S/C15H10O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-6,16-19H
4.3 InChlKey
GSSOWCUOWLMMRJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1O)O)C2=COC3=CC(=CC(=C3C2=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
