3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-0.4069 0.7875 0.0903 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7527 -2.7027 0.3389 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6972 2.7991 -0.1891 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4172 -1.9337 0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0150 -2.9541 0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8843 0.8721 0.3548 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6350 0.4271 -2.0881 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3784 -0.6284 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3936 -0.3411 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7671 0.6228 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0702 -1.6029 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8320 -0.0235 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5349 -1.8294 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7705 -0.7355 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5453 1.7771 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9355 1.6743 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5467 0.4204 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5669 0.0540 -0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4597 0.1996 1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9283 0.3544 -0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8211 0.5000 1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5554 0.5775 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1225 -3.1878 -0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1121 2.6226 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2457 2.2505 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0715 2.7550 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6223 0.2803 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0851 -0.1075 -1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9003 0.1431 2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3032 0.6721 2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7808 -2.6625 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6985 -2.4617 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2431 -3.5016 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7543 -4.0695 -0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5668 0.6043 -1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4190 2.0717 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5596 3.6195 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4928 2.1661 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8491 2.7872 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8788 2.7085 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3368 2.3195 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 24 1 0 0 0 0
4 14 1 0 0 0 0
4 31 1 0 0 0 0
5 13 2 0 0 0 0
6 22 1 0 0 0 0
6 25 1 0 0 0 0
7 20 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 14 2 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 15 2 0 0 0 0
11 13 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
16 17 2 0 0 0 0
17 27 1 0 0 0 0
18 20 1 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 30 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3
4.3 InChlKey
KPCRYSMUMBNTCK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 艾叶 |
leaf of Argy Wormwood |
Folium Artemisiae Argyi |
| 单叶蔓荆 |
Simpleleaf Shrub Chastetree |
Vitex rotundifolia [Syn. Vitex trifollia var. simp |
| 蔓荆子 |
Shrub Chastetree Fruit |
Fructus Viticis |
7. 相关靶点
8. 相关疾病
