3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
2.8698 0.8834 -1.5951 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3200 -0.7551 -1.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4572 2.4434 0.5451 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0655 -0.4087 1.8289 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9869 -1.1322 -0.3591 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5259 1.2141 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8999 0.8286 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5790 0.4217 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8772 0.8094 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0246 -0.0206 -0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1733 2.0296 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0177 -0.3024 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8049 2.4167 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6041 -0.0001 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1257 2.8236 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5786 0.1556 -0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5597 1.1769 -1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4984 -1.0235 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7883 -1.0413 1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0119 -2.2495 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9131 -0.1230 -0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1230 -1.3180 1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6844 -0.8600 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4663 -3.2017 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1813 -2.7670 -1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8749 0.6049 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7263 -0.4981 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0008 3.0479 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3319 3.7600 1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4302 -0.7014 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1361 1.7689 -2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3701 -1.4073 2.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3525 0.2328 -1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7162 -1.8929 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0588 -1.3737 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3069 -2.7881 2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5342 -3.4172 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9097 -4.1421 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1407 -1.9937 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4128 -3.5154 -1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1614 -3.2461 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0601 1.6836 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3685 -1.6502 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 8 1 0 0 0 0
2 35 1 0 0 0 0
3 11 1 0 0 0 0
3 42 1 0 0 0 0
4 14 2 0 0 0 0
5 23 1 0 0 0 0
5 43 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
9 14 1 0 0 0 0
9 17 2 0 0 0 0
10 18 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
12 19 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
15 29 1 0 0 0 0
16 21 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 22 2 0 0 0 0
19 32 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
21 23 2 0 0 0 0
21 33 1 0 0 0 0
22 23 1 0 0 0 0
22 34 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxychromen-4-one
4.2 InChl
InChI=1S/C20H18O5/c1-11(2)3-5-14-17(22)8-7-13(19(14)23)16-10-25-18-9-12(21)4-6-15(18)20(16)24/h3-4,6-10,21-23H,5H2,1-2H3
4.3 InChlKey
NNCFAUGCNTZUIW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1O)C2=COC3=C(C2=O)C=CC(=C3)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 |
| 甘草 |
Root of Ural Licorice |
Radix Glycyrrhizae |
| 黄甘草 |
Yellow Licorice |
Glycyrrhiza kansuensis |
7. 相关靶点
8. 相关疾病
