3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-1.6007 1.6769 -0.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0087 -2.0799 0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2805 2.0874 -0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0300 -0.0554 -0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9898 -0.0380 0.2799 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9354 -0.7270 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3774 0.2694 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4228 0.5793 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4778 -0.9492 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8459 0.1892 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8209 -1.8080 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2452 1.4576 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7982 0.8124 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4932 0.1434 1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5965 0.1587 -1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6840 -0.2651 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1962 -1.5723 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8847 0.0673 1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9881 0.0824 -1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6323 0.0367 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6926 -0.0656 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4616 -2.8330 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2730 2.4086 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9247 0.1653 2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1081 0.1926 -2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8780 -2.4188 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3808 0.0316 2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5069 0.0621 -1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2527 2.0482 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4849 -0.9150 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7605 -0.1259 -0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4427 -0.9578 -1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5417 0.8583 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 9 2 0 0 0 0
3 13 1 0 0 0 0
3 29 1 0 0 0 0
4 16 1 0 0 0 0
4 30 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
6 11 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 13 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 17 2 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
13 16 2 0 0 0 0
14 18 1 0 0 0 0
14 24 1 0 0 0 0
15 19 2 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
17 26 1 0 0 0 0
18 20 2 0 0 0 0
18 27 1 0 0 0 0
19 20 1 0 0 0 0
19 28 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7,8-dihydroxy-3-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C16H12O5/c1-20-10-4-2-9(3-5-10)12-8-21-16-11(14(12)18)6-7-13(17)15(16)19/h2-8,17,19H,1H3
4.3 InChlKey
DLXIJJURUIXRFK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3O)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
