3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
0.1246 -0.1685 -0.1873 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3068 -3.8613 1.1525 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6283 1.1067 -1.0139 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1014 0.5551 -0.1590 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7518 -1.3015 -0.2904 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4883 -2.3023 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4502 -0.5181 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9142 -1.7668 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9457 -2.7586 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3599 0.4566 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1820 -0.8056 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8796 1.8045 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2810 -2.0555 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7255 0.1710 -0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1842 -1.0836 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0129 -0.9955 -1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6669 -0.1584 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7926 2.7899 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3302 -0.5378 -1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9841 0.2993 0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7004 3.4257 0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8157 0.1097 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6849 4.4001 1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6445 3.1950 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5644 -1.7798 -1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1438 -3.1743 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6315 -1.8680 1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5755 2.2256 -1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9580 1.7019 -1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6596 -3.0201 0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2460 -1.3155 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6492 -1.4978 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0312 0.0108 1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7412 3.0076 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9733 -0.6885 -2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3494 0.8049 1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5234 0.7305 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6860 4.5447 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3180 5.3757 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0354 4.0372 2.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6951 2.3934 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3775 2.9431 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9811 4.1139 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2677 0.9774 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 9 2 0 0 0 0
3 14 1 0 0 0 0
3 37 1 0 0 0 0
4 22 1 0 0 0 0
4 44 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
17 20 2 0 0 0 0
17 33 1 0 0 0 0
18 21 2 0 0 0 0
18 34 1 0 0 0 0
19 22 2 0 0 0 0
19 35 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C20H20O4/c1-12(2)3-8-15-17(22)10-9-16-18(23)11-19(24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-10,19,21-22H,8,11H2,1-2H3/t19-/m0/s1
4.3 InChlKey
KYFBXCHUXFKMGQ-IBGZPJMESA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC2=C1OC(CC2=O)C3=CC=C(C=C3)O)O)C
4.5 lsomeric SMILES
CC(=CCC1=C(C=CC2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)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 |
7. 相关靶点
8. 相关疾病
