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
-0.8535 -1.7530 -0.0843 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5715 2.4275 0.3904 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9090 1.0222 0.3471 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8784 -1.7304 0.0905 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0471 2.3177 0.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8264 0.6573 -0.0479 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3098 0.3810 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2944 -1.0076 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1895 0.2866 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5202 1.0707 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9717 1.1028 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0595 -1.0965 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7207 0.3605 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4994 -1.7129 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7106 -1.0286 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4531 0.8830 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2024 -1.8905 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5912 0.0846 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4665 -1.2994 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6432 3.1871 -0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8233 0.8847 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7804 -3.1467 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4262 -2.7906 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5575 1.9606 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1165 -2.9696 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3514 -1.9236 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9152 2.8395 -1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6520 3.1291 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4260 4.2314 -0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3140 0.6769 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5522 0.1000 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3651 1.8292 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8020 -3.5412 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3315 -3.4313 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2655 -3.5994 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7275 1.6205 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 20 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 15 1 0 0 0 0
4 22 1 0 0 0 0
5 11 2 0 0 0 0
6 18 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 14 2 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
14 23 1 0 0 0 0
16 18 2 0 0 0 0
16 24 1 0 0 0 0
17 19 2 0 0 0 0
17 25 1 0 0 0 0
18 19 1 0 0 0 0
19 26 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-1,2,3-trimethoxyxanthen-9-one
4.2 InChl
InChI=1S/C16H14O6/c1-19-12-7-11-13(16(21-3)15(12)20-2)14(18)9-6-8(17)4-5-10(9)22-11/h4-7,17H,1-3H3
4.3 InChlKey
PLTRADDVONOEAX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)OC)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 |
| 干姜 |
Dried Ginger |
Rhizoma Zingiberis |
| 红花 |
Safflower |
Flos Carthami |
| 鸡血藤 |
Suberect Spatholobus Stem |
Caulis Millettiae; Caulis spatholobi |
| 连翘 |
Weeping Forsythia Capsule |
Fructus Forsythiae |
| 远志 |
Thinleaf Milkwort Equivalent plant: Polygala sibir |
Polygala tenuifolia |
7. 相关靶点
8. 相关疾病
