3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-2.1380 -1.3749 -0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1238 -0.6805 1.9227 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8971 0.8251 -1.6972 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6325 2.7719 0.1904 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3591 0.9462 -2.4867 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6531 -0.6729 0.5212 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2628 -0.0663 0.4644 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0615 0.6634 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3252 -2.1506 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2493 -0.0249 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9325 0.1078 1.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4600 0.6672 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2404 0.3711 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6705 0.1458 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6202 -1.3760 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0810 2.0439 0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6901 -0.0551 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0291 -0.3863 0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4219 -3.1946 0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0826 -2.8522 -1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4739 2.0536 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2865 2.7388 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6506 0.4224 -1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3676 -0.6740 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9894 0.1514 -0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3467 -0.4001 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1312 -1.1422 0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1865 1.1522 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2602 -0.2334 2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5353 -1.9261 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1678 2.5991 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6382 0.4652 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4979 -3.7809 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5510 -2.7103 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2576 -3.8861 0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9658 -2.1196 -2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1527 -3.4325 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9030 -3.5283 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2861 3.8151 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6505 -1.1024 2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7588 0.3621 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4367 3.7108 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1796 1.0587 -2.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1929 -0.4222 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 18 1 0 0 0 0
3 13 2 0 0 0 0
4 21 1 0 0 0 0
4 42 1 0 0 0 0
5 23 1 0 0 0 0
5 43 1 0 0 0 0
6 26 1 0 0 0 0
6 44 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 10 2 0 0 0 0
8 16 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 17 1 0 0 0 0
12 21 2 0 0 0 0
13 14 1 0 0 0 0
14 18 1 0 0 0 0
14 23 2 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 22 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 24 2 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 40 1 0 0 0 0
25 26 2 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C20H18O6/c1-20(2)6-5-12-14(22)4-3-11(19(12)26-20)13-9-25-16-8-10(21)7-15(23)17(16)18(13)24/h3-8,13,21-23H,9H2,1-2H3
4.3 InChlKey
CFCUNFSHJIQKLS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(C=CC(=C2O1)C3COC4=CC(=CC(=C4C3=O)O)O)O)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 |
| 粗毛甘草 |
Hirsute Licorice |
Glycyrrhiza aspera |
| 甘草 |
Root of Ural Licorice |
Radix Glycyrrhizae |
7. 相关靶点
8. 相关疾病
