3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
-4.7107 -0.0799 -0.6581 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7589 -1.9842 0.4545 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1668 -0.7739 -2.7608 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3767 1.7065 -0.6026 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8040 2.6385 -0.5586 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2493 -0.4437 0.5238 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5745 0.2848 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7586 0.0604 0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3648 -0.1777 -0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8917 0.5384 1.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3122 1.5553 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5752 -0.8654 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5722 0.4349 1.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5960 -0.4240 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3693 -0.0644 0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5886 -0.5375 -1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8640 -0.5540 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2055 -0.6604 -1.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7806 0.6007 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2177 0.3428 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6338 -0.9413 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4206 -1.7270 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1549 1.3675 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9891 -1.2081 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5100 1.0982 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9264 -0.1867 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5096 0.8179 2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6072 2.3793 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8279 1.3974 -0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0518 1.8779 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3264 -0.6521 1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0956 -1.0654 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0607 -1.7954 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1078 0.6222 2.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8897 0.1207 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6104 -0.9404 -2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8535 -2.6319 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3088 -2.2108 0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1271 -0.6448 -2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2520 1.8847 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6020 3.1915 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3575 -1.3809 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 39 1 0 0 0 0
4 19 2 0 0 0 0
5 23 1 0 0 0 0
5 41 1 0 0 0 0
6 26 1 0 0 0 0
6 42 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
10 13 2 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 22 2 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
22 37 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 38 1 0 0 0 0
25 26 2 0 0 0 0
25 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-(8-hydroxy-2,2-dimethylchromen-6-yl)chromen-4-one
4.2 InChl
InChI=1S/C20H16O6/c1-20(2)4-3-10-5-11(6-15(23)19(10)26-20)13-9-25-16-8-12(21)7-14(22)17(16)18(13)24/h3-9,21-23H,1-2H3
4.3 InChlKey
LWZACZCRAUQSLH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C(=CC(=C2)C3=COC4=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
