3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
1.1661 -1.0542 -0.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8696 1.5922 -0.5170 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2305 2.4609 0.1500 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0251 -3.1669 -0.8085 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5255 2.6529 -0.1721 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4135 -1.0037 0.6210 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8276 0.3196 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9530 -0.7742 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1885 -0.9182 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2123 0.3976 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4365 -0.7066 -0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3140 -2.0148 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9312 -2.0883 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0209 1.5381 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9298 0.0895 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4384 1.3420 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3664 -0.1975 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1871 -0.7579 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0463 0.1508 0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9016 -0.3916 1.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1924 -0.2746 -0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3513 1.4116 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7630 0.0357 2.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2615 -0.6626 1.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5522 -0.5458 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0868 -0.7396 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1129 3.3059 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6742 0.1862 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7955 -1.5177 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 -3.0555 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0139 -1.6538 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2707 -0.3351 2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7901 -0.1255 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2531 2.3275 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9474 -3.0410 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3068 1.2902 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3731 1.7461 0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6687 2.2121 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4839 -0.8802 2.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5148 0.8849 2.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8466 0.0156 2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6656 -0.8117 2.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1901 -0.6043 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3246 4.0498 -0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9570 2.7565 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0541 3.8563 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6098 -1.1094 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 34 1 0 0 0 0
3 16 1 0 0 0 0
3 27 1 0 0 0 0
4 12 1 0 0 0 0
4 35 1 0 0 0 0
5 14 2 0 0 0 0
6 26 1 0 0 0 0
6 47 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
11 18 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 2 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
18 31 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 32 1 0 0 0 0
21 25 2 0 0 0 0
21 33 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-6-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C21H20O6/c1-11(2)4-9-14-15(23)10-16-17(18(14)24)19(25)21(26-3)20(27-16)12-5-7-13(22)8-6-12/h4-8,10,22-24H,9H2,1-3H3
4.3 InChlKey
VVXGFIWLFZMBCJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC=C(C=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 |
| 粗毛甘草 |
Hirsute Licorice |
Glycyrrhiza aspera |
7. 相关靶点
8. 相关疾病
