3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
0.7312 -2.4665 -0.9597 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4244 1.4110 0.9730 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9554 -2.4240 -0.3462 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 -1.1282 1.9904 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1882 1.8760 -0.2824 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1880 -0.7677 0.0486 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0280 0.2269 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2901 -0.4824 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9118 -1.6775 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5284 -0.0676 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3645 -1.7634 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4704 0.1520 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7010 -0.4934 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5964 -2.4129 -0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7632 -1.7765 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5027 -0.2827 0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7854 0.8012 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9551 0.1894 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7322 0.3702 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0150 1.4542 -1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6008 0.9979 -0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9884 1.2387 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5418 2.4974 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3198 2.1307 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3762 -3.2270 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9376 2.8884 -1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5716 2.7358 1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1544 -1.4095 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0753 1.0058 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0934 0.7216 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8079 -1.1161 -2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7424 -2.3792 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6472 -3.4132 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0455 0.9816 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6899 -0.5389 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7277 0.8048 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4920 0.2030 1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2093 2.1287 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4816 0.5988 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2479 3.2237 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8881 2.1827 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5659 2.9810 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0546 -1.1515 2.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8489 -4.1857 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4484 -3.4149 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1953 -2.7331 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7129 2.4193 -2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0262 2.9248 -1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5528 3.9128 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3842 2.0578 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9520 3.6286 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6222 3.0363 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7397 1.6112 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 23 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 16 1 0 0 0 0
4 43 1 0 0 0 0
5 22 1 0 0 0 0
5 53 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 14 2 0 0 0 0
12 13 1 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 34 1 0 0 0 0
18 21 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 22 2 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 24 2 0 0 0 0
21 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol
4.2 InChl
InChI=1S/C22H26O5/c1-13(2)5-7-17-20(25-3)11-21-18(22(17)26-4)9-14(12-27-21)16-8-6-15(23)10-19(16)24/h5-6,8,10-11,14,23-24H,7,9,12H2,1-4H3/t14-/m0/s1
4.3 InChlKey
DDMAUIOCNQXFHL-AWEZNQCLSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=C2C(=C1OC)CC(CO2)C3=C(C=C(C=C3)O)O)OC)C
4.5 lsomeric SMILES
CC(=CCC1=C(C=C2C(=C1OC)C[C@@H](CO2)C3=C(C=C(C=C3)O)O)OC)C
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 |
7. 相关靶点
8. 相关疾病
