3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 0 0 0 0 0 0999 V2000
3.1822 -0.2007 -1.6053 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4518 1.4706 1.4656 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3889 -1.7876 1.6717 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0844 2.4566 -1.6955 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8292 0.6169 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8014 -0.4123 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5484 0.6792 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3955 -0.6255 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6669 1.6385 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6337 -0.8342 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2046 1.5153 0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1725 0.2631 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3248 0.0616 -0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7236 -1.7001 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0182 2.5385 0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3387 -1.1155 1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2990 2.4761 1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2997 1.7238 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6256 0.2835 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1032 -0.2246 1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0441 0.9840 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4658 -2.9376 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1864 -0.9139 1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2280 0.9230 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8894 0.2095 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4031 -4.1832 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 -3.1614 -1.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8334 1.3705 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4703 -1.1143 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6428 -0.5626 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8312 -0.0361 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3442 -0.8653 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0399 -1.8320 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3851 0.4405 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9166 -1.6032 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3187 3.2898 1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5852 3.1792 2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2644 1.2655 -1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2352 -0.0740 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2760 1.6117 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1212 -1.2843 2.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5300 0.3015 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5705 -3.9641 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4198 -4.6554 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1683 -4.8984 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7394 -2.4726 -2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5304 -4.1639 -2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1273 -3.0899 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2812 -0.0160 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3731 2.3045 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7322 1.2029 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1303 1.5039 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7491 -1.9165 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9934 -0.9987 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2011 -1.4519 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8401 0.5878 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1598 -2.0465 2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 49 1 0 0 0 0
2 11 1 0 0 0 0
2 56 1 0 0 0 0
3 16 1 0 0 0 0
3 57 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 14 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 9 2 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 16 2 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
10 19 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 34 1 0 0 0 0
14 22 2 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
15 36 1 0 0 0 0
16 23 1 0 0 0 0
17 37 1 0 0 0 0
18 24 1 0 0 0 0
19 25 2 0 0 0 0
19 38 1 0 0 0 0
20 23 2 0 0 0 0
20 39 1 0 0 0 0
21 24 2 0 0 0 0
21 40 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
4.2 InChl
InChI=1S/C25H28O4/c1-16(2)5-9-19-15-18(7-12-22(19)26)8-13-23(27)21-11-14-24(28)20(25(21)29)10-6-17(3)4/h5-8,11-15,26,28-29H,9-10H2,1-4H3/b13-8+
4.3 InChlKey
CBGDCCSHOGQUSW-MDWZMJQESA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1)C=CC(=O)C2=C(C(=C(C=C2)O)CC=C(C)C)O)O)C
4.5 lsomeric SMILES
CC(=CCC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C(=C(C=C2)O)CC=C(C)C)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
