3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 0 0 0 0 0 0999 V2000
-0.9083 0.0849 2.2374 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9021 -0.1377 -2.1026 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6589 2.8043 1.2882 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4939 2.6795 -1.4801 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0149 -0.6914 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2065 -1.4723 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1302 -1.5976 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4614 0.3288 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4385 0.2177 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3070 1.6971 0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2082 1.6335 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3955 -0.5797 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2916 -0.7996 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5889 -0.6407 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5348 -0.7266 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7431 0.2878 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8510 -1.6895 -0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6573 0.0951 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8931 -1.4937 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9547 -1.9158 1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4284 -2.3194 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7969 -2.2489 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4054 -2.2731 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2764 0.1894 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1077 -0.2400 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4699 3.5798 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8557 2.3071 -2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6240 -0.2776 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9931 0.8437 -0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5100 1.0164 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9550 -2.0369 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3602 -2.5492 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5025 -1.2839 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5100 -0.5448 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9829 0.8503 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3526 0.6164 -1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0449 -1.7245 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3995 -2.4270 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5803 -0.9042 1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 9 2 0 0 0 0
3 10 1 0 0 0 0
3 26 1 0 0 0 0
4 11 1 0 0 0 0
4 27 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
10 11 2 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
13 15 2 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,5-dihydroxy-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione
4.2 InChl
InChI=1S/C15H20O4/c1-9(2)5-7-15(8-6-10(3)4)13(18)11(16)12(17)14(15)19/h5-6,16-17H,7-8H2,1-4H3
4.3 InChlKey
KKNXLCGOZLVUHL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1(C(=O)C(=C(C1=O)O)O)CC=C(C)C)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 |
| 啤酒花 |
European Hop Female-flower |
Humulus lupulus |
7. 相关靶点
8. 相关疾病
