3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 0 0 0 0 0 0999 V2000
-2.2022 -1.2862 -0.5180 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0133 3.1377 -0.3418 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4673 -2.1558 0.7739 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9810 0.6771 -0.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1120 0.9178 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4381 0.3886 -0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0476 0.0442 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8224 0.5363 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9739 2.2740 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3370 -0.0270 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6731 1.8971 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7487 2.7660 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8421 -1.2505 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3181 -0.3483 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6122 0.0063 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5311 -2.4036 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7392 -1.6009 1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6948 -0.9941 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0933 -0.5520 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9126 -1.7186 -1.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4212 0.7691 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0275 -1.4746 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7367 1.1850 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3431 -1.0588 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6978 0.2710 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9595 1.1384 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2670 -0.4134 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6112 0.7706 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2591 2.3157 0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6274 3.8244 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0752 -1.3635 0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8716 0.9971 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3656 -2.1124 -1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6564 -2.9511 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3746 -3.1035 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9149 -0.7372 2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7114 -1.9500 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2862 -2.3901 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8613 2.6724 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1963 -0.9728 -2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4726 -2.6381 -2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8445 -1.9373 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7148 1.5022 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7657 -2.5120 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0094 2.2202 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0821 -1.7802 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5092 -0.0836 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 20 1 0 0 0 0
2 9 1 0 0 0 0
2 39 1 0 0 0 0
3 18 2 0 0 0 0
4 25 1 0 0 0 0
4 47 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 10 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
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 28 1 0 0 0 0
11 12 2 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 15 2 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C21H22O4/c1-14(2)4-11-18-20(24)13-8-16(21(18)25-3)7-12-19(23)15-5-9-17(22)10-6-15/h4-10,12-13,22,24H,11H2,1-3H3/b12-7+
4.3 InChlKey
WBDNTJSRHDSPSR-KPKJPENVSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1OC)C=CC(=O)C2=CC=C(C=C2)O)O)C
4.5 lsomeric SMILES
CC(=CCC1=C(C=CC(=C1OC)/C=C/C(=O)C2=CC=C(C=C2)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 |
| 胀果甘草 |
Inflated Licorice |
Glycyrrhiza inflata |
7. 相关靶点
8. 相关疾病
