3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
-1.1229 0.1329 -0.1257 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7769 -2.8529 -0.7453 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6136 1.8121 -0.8401 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5458 3.3883 -0.4880 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9217 1.6800 0.8951 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1520 2.7750 2.7171 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4664 -0.0357 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9379 -1.3457 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3507 1.0332 -0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6242 1.4240 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9984 -2.5006 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8306 1.4906 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2949 -1.5810 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0931 0.9995 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7100 0.8020 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8269 2.4042 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3744 2.5323 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7188 0.9367 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1788 -0.5095 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0287 0.4008 -1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3166 2.1075 1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5789 1.6163 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8535 -2.9631 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6908 2.1704 1.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7397 -2.9835 1.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3386 -1.0483 -1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4779 -1.7191 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6661 -3.4599 3.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5743 -2.5142 1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7194 -3.1694 -1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6398 -1.0228 -2.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3705 -3.3559 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0548 -2.2691 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9619 3.5324 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3401 0.4542 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2372 -0.6902 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9241 1.0228 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5568 0.4472 -2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6279 2.5363 2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7723 -3.3291 1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5272 -1.6203 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7365 -2.8194 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1752 2.6734 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6437 -3.7922 3.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3215 -2.6535 3.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0273 -4.3026 3.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5609 -2.1716 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3074 -3.3272 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9553 -1.6815 1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3910 1.0024 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8541 -3.6256 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5798 -3.2785 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9152 -3.7298 -2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3798 -0.0823 -2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0648 -1.6624 -2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4238 -0.8239 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3955 3.0989 3.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 13 1 0 0 0 0
2 42 1 0 0 0 0
3 15 1 0 0 0 0
3 43 1 0 0 0 0
4 16 2 0 0 0 0
5 22 1 0 0 0 0
5 50 1 0 0 0 0
6 24 1 0 0 0 0
6 57 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 17 2 0 0 0 0
11 23 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 18 2 0 0 0 0
12 21 1 0 0 0 0
13 19 2 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
14 22 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 26 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 24 2 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
26 27 2 0 0 0 0
26 41 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(10-21(29)24(15)30)22-12-20(28)23-19(27)11-18(26)17(25(23)31-22)8-6-14(3)4/h5-6,9-12,26-27,29-30H,7-8H2,1-4H3
4.3 InChlKey
QLZMBCVLWOJASJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=CC(=C1)C2=CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)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 |
| 柔毛淫羊藿 |
Pubescence Epimedium |
Epimedium pubescens |
7. 相关靶点
8. 相关疾病
