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
0.9043 0.5854 -0.1157 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5172 -0.4631 -0.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5777 2.1188 -0.4644 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7823 -2.5514 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8690 2.6166 -0.3836 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2886 -3.2983 0.1887 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9080 -1.0306 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4317 0.2757 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2805 -1.2871 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3278 1.3359 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8190 -0.4488 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1744 -0.2247 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6994 1.0841 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0589 -2.1293 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4844 -1.7443 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2268 -0.0041 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2387 -0.8441 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5536 1.2586 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5686 -0.4241 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8834 1.6788 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8908 0.8374 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2121 -0.4606 0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5598 3.1191 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1992 -2.5485 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0273 -1.8246 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7905 1.9324 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0675 -3.1991 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1025 2.5986 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3529 -1.0768 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 2.6603 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9261 1.1649 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8204 -1.2387 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2673 -0.6692 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1347 0.5176 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9466 3.9664 0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5846 3.4769 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2032 2.7300 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 22 1 0 0 0 0
3 13 1 0 0 0 0
3 23 1 0 0 0 0
4 9 1 0 0 0 0
4 27 1 0 0 0 0
5 10 1 0 0 0 0
5 28 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 14 1 0 0 0 0
8 10 2 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 13 2 0 0 0 0
14 15 1 0 0 0 0
15 24 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
18 20 2 0 0 0 0
18 26 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,8-dihydroxy-6,7-dimethoxy-2-phenylchromen-4-one
4.2 InChl
InChI=1S/C17H14O6/c1-21-16-13(19)12-10(18)8-11(9-6-4-3-5-7-9)23-15(12)14(20)17(16)22-2/h3-8,19-20H,1-2H3
4.3 InChlKey
RXSYNUMMIWXLLC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O)OC
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 |
| 柴胡 |
root of Chinese Thorowax |
Radix Bupleuri |
| 鬼箭羽 |
twig of Winged Euonymus |
Ramulus Euonymi |
| 厚皮树 |
Coromandel Lannea |
Lannea grandis [Syn. Lannea coromandelica] |
| 黄芩 |
root of Baikal skullcap |
Radix Scutellariae |
7. 相关靶点
8. 相关疾病
