3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-0.2539 -0.0438 0.2439 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7362 3.2518 -0.4669 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9025 3.7676 -0.7452 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3926 3.0957 -0.4342 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2627 -1.3746 0.8683 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1513 1.0683 0.3890 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8792 2.1413 -0.6668 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0688 0.3098 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5265 1.5840 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5500 2.6158 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9867 -0.6920 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5632 0.5229 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8944 1.8698 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5144 -2.0682 0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3532 -0.4106 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8056 0.8690 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5944 1.1240 1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8249 -0.5780 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3999 -2.9687 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8925 0.6223 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1230 -1.0798 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5307 -3.9774 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1567 -0.4795 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4717 -4.8390 -1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4844 -4.3307 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0205 1.4735 1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0136 1.7571 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1764 -2.5347 1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5560 -1.9848 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8717 1.0836 0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4017 1.9824 1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0417 -1.0565 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5875 3.8725 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1258 -2.7857 -1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6975 1.0896 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3294 -1.9359 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1676 -0.8698 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6749 3.7111 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9058 -2.2557 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2159 -4.5328 -2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6650 -5.8856 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5157 -4.7680 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2623 -3.9242 1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4767 -3.9813 0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5308 -5.4186 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 7 1 0 0 0 0
2 33 1 0 0 0 0
3 10 2 0 0 0 0
4 13 1 0 0 0 0
4 38 1 0 0 0 0
5 15 1 0 0 0 0
5 39 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
14 19 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
16 30 1 0 0 0 0
17 20 1 0 0 0 0
17 31 1 0 0 0 0
18 21 2 0 0 0 0
18 32 1 0 0 0 0
19 22 2 0 0 0 0
19 34 1 0 0 0 0
20 23 2 0 0 0 0
20 35 1 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 37 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C20H20O5/c1-11(2)8-9-13-14(21)10-15(22)16-17(23)18(24)19(25-20(13)16)12-6-4-3-5-7-12/h3-8,10,18-19,21-22,24H,9H2,1-2H3/t18-,19+/m0/s1
4.3 InChlKey
ATJOIGKHVRPLSM-RBUKOAKNSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(C(O2)C3=CC=CC=C3)O)C
4.5 lsomeric SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)[C@@H]([C@H](O2)C3=CC=CC=C3)O)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 |
| 甘草 |
Root of Ural Licorice |
Radix Glycyrrhizae |
| 梅州甘草 |
Scale Licorice |
Glycyrrhiza lepidota |
7. 相关靶点
8. 相关疾病
