3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
0.0630 1.1290 -0.0315 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0585 -2.3914 0.4196 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0735 -1.3664 0.3549 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7203 -2.5007 0.4674 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1302 3.3434 -0.2439 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3545 0.8894 -0.1045 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9743 -0.1753 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3042 1.0348 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8093 -0.0323 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2867 -1.2600 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1878 -1.4097 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3707 -0.2107 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2620 0.2098 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0275 2.2197 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0919 0.9757 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4219 2.1887 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9346 0.1620 -1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9657 0.4862 1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3097 0.3904 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3408 0.7147 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0129 0.6668 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3336 -2.9868 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4291 -2.0775 -0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5077 3.1658 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1790 0.9509 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3999 -0.0410 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4555 0.5271 2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8212 0.3525 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8831 0.9294 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9099 -2.3352 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4097 -3.2963 -1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9302 -3.8866 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7894 -3.0682 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5714 -2.1979 -1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2345 -1.5514 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0799 3.1377 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6533 0.8173 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 22 1 0 0 0 0
3 12 1 0 0 0 0
3 23 1 0 0 0 0
4 11 2 0 0 0 0
5 16 1 0 0 0 0
5 36 1 0 0 0 0
6 21 1 0 0 0 0
6 37 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 14 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
12 15 2 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 16 2 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
17 19 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 21 2 0 0 0 0
19 28 1 0 0 0 0
20 21 1 0 0 0 0
20 29 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-2-(4-hydroxyphenyl)-3,5-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C17H14O6/c1-21-12-7-11(19)8-13-14(12)15(20)17(22-2)16(23-13)9-3-5-10(18)6-4-9/h3-8,18-19H,1-2H3
4.3 InChlKey
XMCNEMKKAQGVGK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC=C(C=C3)O)OC)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
