3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
-2.0624 -1.0251 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5114 -2.2034 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2453 -0.3321 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1340 -0.0573 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7152 1.3942 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7682 -0.5874 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4076 0.7616 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9702 -0.3407 1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9712 -0.3406 -1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4390 1.7846 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9474 1.1134 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2183 -1.5772 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9308 0.1230 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5664 -1.2216 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3331 0.5168 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7151 1.9919 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4946 2.1523 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2993 -1.3864 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3759 -0.1863 2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8570 0.3001 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3777 -0.1862 -2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3003 -1.3863 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8580 0.3002 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1668 2.8332 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2024 2.1696 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0723 -2.6253 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3408 2.4808 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3412 2.4818 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8067 2.0771 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0700 -3.0701 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
2 14 1 0 0 0 0
2 30 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 10 2 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 12 2 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(7-hydroxy-2,2-dimethylchromen-6-yl)ethanone
4.2 InChl
InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H3
4.3 InChlKey
SVUVYHFYZBCYRF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)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 |
| 高泽兰 |
Tall Eupatorium |
Eupatorium altissimum |
| 雄蕊装鼠尾草 |
Big-flowered Javatea |
Orthosiphon stamineus |
7. 相关靶点
8. 相关疾病
