3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
1.7282 1.9843 -0.5210 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3318 -1.6710 0.6354 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7654 -2.5818 0.7286 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6203 -0.3504 -1.6612 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2210 0.4485 -0.4603 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7301 0.1917 0.8287 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1686 0.5870 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1833 -0.3138 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6238 0.4823 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7434 -0.5656 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6022 0.9524 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1195 -1.3284 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3911 1.7435 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4488 0.1114 -0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9594 1.2112 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1841 0.7546 1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4765 -1.0668 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8279 0.0132 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8958 0.2000 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5630 0.6565 1.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3850 0.2857 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8660 -1.7447 -1.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1718 2.6476 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0225 -0.1030 -1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2882 2.1975 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5568 1.0440 2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2054 -1.8562 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9838 0.8710 2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8061 -2.6424 0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7245 -0.3608 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9333 0.4146 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3686 -2.1599 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9286 -2.2789 -2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5180 -1.8723 -2.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 10 2 0 0 0 0
3 12 1 0 0 0 0
3 29 1 0 0 0 0
4 18 1 0 0 0 0
4 22 1 0 0 0 0
5 19 1 0 0 0 0
5 30 1 0 0 0 0
6 21 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 14 2 0 0 0 0
9 16 1 0 0 0 0
11 15 2 0 0 0 0
12 17 1 0 0 0 0
13 23 1 0 0 0 0
14 18 1 0 0 0 0
14 24 1 0 0 0 0
15 19 1 0 0 0 0
15 25 1 0 0 0 0
16 20 2 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
17 27 1 0 0 0 0
18 21 2 0 0 0 0
20 21 1 0 0 0 0
20 28 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
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C16H12O6/c1-21-13-4-8(2-3-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3
4.3 InChlKey
ZMFBGWWGXBNJAC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)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 |
| 狗脊 |
Cochinchina Cudrania |
Cudrania cochinchinensis |
| 旱莲草 |
eclipta |
Herba Ecliptae Prostratae |
| 红十二 |
Red-Rock-Ears |
Umbilicaria hypococcinea |
| 金雀儿 |
Scotch Broom |
Cytisus scoparius [Syn. Spartium scoparium] |
| 金丝刷 |
Gold-wire Brush |
Lethariella cladonioides |
| 墨旱莲 |
all-grass of Yerbadetajo |
herba ecliptae |
7. 相关靶点
8. 相关疾病
