3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-0.7366 -0.8761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3395 2.6298 0.3716 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3092 -0.3523 -2.0807 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8085 1.7519 0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4327 2.8205 0.2502 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9741 -2.9714 -0.4301 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0664 -0.7641 2.6846 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5522 -0.8280 0.3482 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0348 0.2639 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7403 0.4936 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0995 -0.7407 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4797 -0.0220 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4581 1.5132 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9265 1.7087 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1336 0.5711 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2254 -0.0536 -0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1028 -0.2613 1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8490 -1.9074 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5928 -0.3245 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2403 -1.8343 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8811 -0.5974 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4704 -0.5320 1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2154 -0.5636 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8916 0.8760 -2.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7468 0.1306 -1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5291 -0.2392 2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3520 -2.8722 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9657 -0.5386 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2468 3.4054 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1907 2.4910 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0175 -0.5812 2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9175 -2.7364 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7613 -1.3167 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5967 1.2525 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1140 1.6220 -2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4351 0.6895 -3.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 29 1 0 0 0 0
3 19 1 0 0 0 0
3 24 1 0 0 0 0
4 15 1 0 0 0 0
4 30 1 0 0 0 0
5 14 2 0 0 0 0
6 20 1 0 0 0 0
6 32 1 0 0 0 0
7 22 1 0 0 0 0
7 31 1 0 0 0 0
8 23 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 15 2 0 0 0 0
11 18 2 0 0 0 0
12 16 1 0 0 0 0
12 17 2 0 0 0 0
13 14 1 0 0 0 0
15 21 1 0 0 0 0
16 19 2 0 0 0 0
16 25 1 0 0 0 0
17 22 1 0 0 0 0
17 26 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
21 28 1 0 0 0 0
22 23 2 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromen-4-one
4.2 InChl
InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3
4.3 InChlKey
CFYMYCCYMJIYAB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 矮地茶 |
Japanese Ardisia Herb |
Ardisiae japonicae |
| 沙苑子 |
Flatstem Milkvetch Seed |
Semen Astragali Complati |
| 桃金娘 |
Rosemyrtle |
Rhodomyrtus tomentosa |
| 银杏叶 |
Ginkgo Folium |
- |
7. 相关靶点
8. 相关疾病
