3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
0.6627 2.4819 0.7491 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0507 2.3264 0.2808 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4831 -1.4762 -1.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0782 -1.2852 -0.7626 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3806 -1.3744 -0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7642 0.4123 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3622 0.4718 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5232 -0.2098 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4429 1.7660 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0146 -0.3069 -0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8451 1.7074 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9614 -0.1621 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6848 2.3861 0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1327 0.6422 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6136 -1.1040 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5056 0.1139 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8884 1.8731 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8111 -2.4347 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0273 -0.5918 1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2909 0.3177 -1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4164 -3.1674 1.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4261 -3.3181 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3286 -1.0916 1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5922 -0.1822 -1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5221 3.0925 -0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1111 -0.8869 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7839 0.4019 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8314 -0.8865 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7488 3.3949 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9263 -0.5132 1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6602 2.5448 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4298 -0.7606 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9005 0.8643 -1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5765 -1.8174 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6926 -2.4815 2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3211 -3.6986 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7053 -3.8936 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8514 -2.8437 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8105 -4.1491 -0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3275 -3.7433 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7273 -1.6399 1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1915 -0.0161 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3493 2.5842 -1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0241 4.0670 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5969 3.2502 -0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7753 -1.1409 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 11 1 0 0 0 0
2 25 1 0 0 0 0
3 8 1 0 0 0 0
3 34 1 0 0 0 0
4 12 2 0 0 0 0
5 26 1 0 0 0 0
5 46 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
9 13 2 0 0 0 0
10 15 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 31 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 32 1 0 0 0 0
20 24 2 0 0 0 0
20 33 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 26 2 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C21H20O5/c1-12(2)4-9-15-17(25-3)10-18-19(20(15)23)21(24)16(11-26-18)13-5-7-14(22)8-6-13/h4-8,10-11,22-23H,9H2,1-3H3
4.3 InChlKey
WLPHLDLTTPUDSI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC)C
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 |
| 甘草 |
Root of Ural Licorice |
Radix Glycyrrhizae |
7. 相关靶点
8. 相关疾病
