3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
0.3082 -0.7129 -0.0673 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1639 0.0188 0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0682 -2.5171 0.1883 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5510 2.2105 -0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6414 2.7139 -0.3260 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1113 3.1028 -0.2394 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3438 -0.5895 2.1514 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5894 -1.1107 -0.2783 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5907 0.7989 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0425 -0.4807 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1643 0.3741 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9762 0.9751 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6879 1.9560 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7641 1.6570 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8777 -1.5945 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8094 -0.1404 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5854 -0.0146 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2615 -1.4227 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3060 -0.1213 1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2113 -0.2760 -1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6511 -0.4890 0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5564 -0.6438 -1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2763 -0.7503 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7606 0.1654 1.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4968 -3.1088 -1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4520 -2.5940 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8260 0.0804 1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6630 -0.1975 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0376 -0.8462 -2.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8748 2.9026 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5545 2.3847 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8388 0.2874 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3696 1.0522 1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5837 -0.7256 1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0740 -2.3926 -1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1375 -3.9624 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6365 -3.4660 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1141 -1.1670 2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0363 -0.8129 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 25 1 0 0 0 0
4 12 1 0 0 0 0
4 30 1 0 0 0 0
5 14 1 0 0 0 0
5 31 1 0 0 0 0
6 13 2 0 0 0 0
7 21 1 0 0 0 0
7 38 1 0 0 0 0
8 23 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 15 2 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
15 18 1 0 0 0 0
15 26 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 27 1 0 0 0 0
20 22 2 0 0 0 0
20 28 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 29 1 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)17(11)24-2)13(20)15(22)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-19,21-22H,1-2H3
4.3 InChlKey
WYKWHSPRHPZRCR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)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 |
| 黄花蒿 |
Sweet Wormwood Equivalent plant: Artemisia apiacea |
Artemisia annua |
| 龙脷叶 |
Aauropi Folium |
- |
| 佩兰 |
Fortune Eupatorium Herb |
Herba Eupatorii |
| 沙棘 |
fruit of seabuckthorn |
fructus hippophae |
| 山茱萸 |
Asiatic Cornelian Cherry Fruit |
Fructus Corni |
| 鼠曲草 |
Gphalii Affinis Herba |
- |
| 茵陈 |
Virgate Wormwood Herb |
Herba Artemisiae Scopariae |
| 茵陈蒿 |
Capillary Wormwood Equivalent plant: Artemisia sco |
Artemisia capillaris |
| 郁金 |
Tuber - root of Common Turmeric |
Radix Curcumae |
7. 相关靶点
8. 相关疾病
