3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
3.9434 -0.3154 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3981 -2.5065 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1565 -2.5909 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5970 1.4577 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9263 -2.3211 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9132 -0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9637 0.9171 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4758 0.9982 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5210 -0.3959 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3349 -1.1403 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2359 1.6489 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1135 -1.2255 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2128 1.5595 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7151 1.7596 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3952 0.8190 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8248 -1.1015 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3456 -0.5713 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8771 1.0967 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2117 1.7667 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7666 0.6407 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2005 2.7378 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2692 2.6467 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6729 2.8429 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2306 -1.1995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7819 1.4751 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7806 1.4732 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1242 2.8580 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2639 -2.8139 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2648 -2.9676 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8340 0.0343 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6304 1.3135 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8348 0.0347 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 10 1 0 0 0 0
2 28 1 0 0 0 0
3 12 1 0 0 0 0
3 29 1 0 0 0 0
4 15 1 0 0 0 0
4 20 1 0 0 0 0
5 16 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 2 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 10 2 0 0 0 0
9 16 1 0 0 0 0
11 21 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
14 18 2 0 0 0 0
14 23 1 0 0 0 0
15 17 2 0 0 0 0
17 24 1 0 0 0 0
18 19 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9,10-dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one
4.2 InChl
InChI=1S/C15H12O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h3-6,16-17H,1-2H3
4.3 InChlKey
WEHXAEGTVPWKDY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)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 |
| 茺蔚子 |
Motherwort Fruit |
Fructus Leonuri |
| 大黄 |
root and rhziome of Sorrel Rhubarb |
Radix et Rhizoma Rhei |
| 谷精草 |
Pipewort Flower |
Flos Eriocauli |
| 化橘红 |
Pummelo Peel |
Exocarpium Citri grandis |
| 决明子 |
Cassia Seed |
Semen Cassiae;Semen Sene |
7. 相关靶点
8. 相关疾病
