3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
-0.8830 -0.8631 0.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2467 -2.8487 0.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1379 1.7852 0.1479 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8525 -1.7145 -1.5491 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6910 4.0065 0.0697 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4275 -0.5400 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4317 -1.5030 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7811 -1.2172 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 0.7823 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1953 1.1307 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6618 -1.0993 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1009 -1.4380 -0.3688 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1762 0.1281 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4448 -2.4726 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5396 2.5374 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7933 -0.3296 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4709 -3.4265 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5905 3.4747 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1701 3.1352 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9200 1.0170 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2918 -0.5446 1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6274 -0.2281 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2341 -1.9399 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0854 -2.3568 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2240 0.3765 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5029 -2.6585 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5786 2.8120 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4859 -4.5044 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8439 4.5244 -0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5109 1.7140 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4162 0.9256 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9362 1.4699 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7505 -1.9692 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2100 -1.5131 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7920 0.2432 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 17 1 0 0 0 0
3 9 1 0 0 0 0
3 19 1 0 0 0 0
4 12 1 0 0 0 0
4 33 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
7 8 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 17 2 0 0 0 0
14 26 1 0 0 0 0
15 18 2 0 0 0 0
15 27 1 0 0 0 0
16 20 1 0 0 0 0
16 21 2 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 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
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(2-hydroxy-3-methylbut-3-enoxy)furo[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-14-11(5-6-19-14)7-10-3-4-13(18)21-15(10)16/h3-7,12,17H,1,8H2,2H3
4.3 InChlKey
RTUPRHIHXSAWDP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)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 |
| 粗毛甘草 |
Hirsute Licorice |
Glycyrrhiza aspera |
| 冬瓜皮 |
Chinese Waxgourd Peel |
Exocarpium Benincasae |
| 甘草 |
Root of Ural Licorice |
Radix Glycyrrhizae |
| 蛇床子 |
Common Cnidium Fruit |
Fructus Cnidii |
| 云南羌活 |
Yunnan Pleurospermum |
Pleurospermum rivulorum |
7. 相关靶点
8. 相关疾病
