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
-0.4021 -1.1684 -0.1384 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8146 -2.6969 -0.2870 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5945 1.1930 -0.2558 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1597 2.9135 0.0074 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7882 3.0586 0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1383 -1.0662 0.0609 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3216 -1.5586 -0.3484 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9587 0.8593 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8117 -0.5267 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5386 0.9892 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5405 -0.4043 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2486 1.6954 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9444 -1.3396 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2293 1.4398 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7401 1.6984 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3573 0.6226 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2153 -0.7644 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7538 -1.0950 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9562 -0.3913 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9491 1.0028 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8061 -3.3870 0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2356 1.4159 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0737 -2.4903 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3529 2.5191 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6981 -2.1780 -0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8889 1.5465 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8932 3.4308 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1090 -0.9904 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6935 -4.4558 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9650 -3.0575 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7482 -3.2295 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3529 0.4767 1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6634 2.1316 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2272 1.8347 0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6357 -2.8363 -0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1034 -2.8616 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5609 -2.9054 0.8785 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 21 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 12 2 0 0 0 0
5 15 1 0 0 0 0
5 27 1 0 0 0 0
6 19 1 0 0 0 0
6 23 1 0 0 0 0
7 17 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 14 2 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 18 2 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
15 20 1 0 0 0 0
16 17 2 0 0 0 0
18 19 1 0 0 0 0
18 25 1 0 0 0 0
19 20 2 0 0 0 0
20 26 1 0 0 0 0
21 29 1 0 0 0 0
21 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
1,6-dihydroxy-3,5,7-trimethoxyxanthen-9-one
4.2 InChl
InChI=1S/C16H14O7/c1-20-7-4-9(17)12-10(5-7)23-15-8(13(12)18)6-11(21-2)14(19)16(15)22-3/h4-6,17,19H,1-3H3
4.3 InChlKey
IDZNVJWQZDSPIX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=C1)OC3=C(C(=C(C=C3C2=O)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 |
| 鬼箭羽 |
twig of Winged Euonymus |
Ramulus Euonymi |
| 黄芩 |
root of Baikal skullcap |
Radix Scutellariae |
| 山竹子 |
Manyflower Garcinia |
Garcinia multiflora |
| 台湾绿岛藤黄 |
Lanyu Garcinia |
Garcinia linii |
| 远志 |
Thinleaf Milkwort Equivalent plant: Polygala sibir |
Polygala tenuifolia |
7. 相关靶点
8. 相关疾病
