3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
1.6548 0.4743 -1.6113 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8616 -1.2823 1.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6573 -3.4431 0.9614 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3341 -2.1823 -2.0309 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0530 1.7401 1.1902 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2611 -0.3952 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2173 0.7111 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0154 -0.4582 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1329 -1.4824 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6408 -1.3372 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5043 -2.4340 0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0471 1.9271 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7583 -2.3615 1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7088 3.1738 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1792 -1.5596 -0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3280 -0.8410 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5547 4.3508 0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4600 3.4854 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5454 -0.8621 -0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7301 -0.1774 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7477 0.1844 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8035 0.0904 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8697 0.8319 1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9253 0.7380 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9585 1.1087 0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2573 0.3700 -0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1292 0.9151 -1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2298 1.7674 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0551 -3.0994 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0973 -0.3011 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7663 4.0789 2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2461 5.1507 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5320 4.7388 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3265 2.6251 -2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5413 4.0760 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2859 4.0858 -1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7785 0.2783 -1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7082 -1.4001 -1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2064 -0.3761 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0872 -4.0011 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9335 -0.0299 1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7921 -0.1910 -2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8923 1.1142 2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7670 0.9482 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7086 1.8507 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 37 1 0 0 0 0
2 10 1 0 0 0 0
2 39 1 0 0 0 0
3 11 1 0 0 0 0
3 40 1 0 0 0 0
4 15 2 0 0 0 0
5 25 1 0 0 0 0
5 45 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 13 2 0 0 0 0
11 13 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
16 19 2 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 20 1 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
4.2 InChl
InChI=1S/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3/b10-6+
4.3 InChlKey
FUSADYLVRMROPL-UXBLZVDNSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=C(C=C1O)O)C(=O)C=CC2=CC=C(C=C2)O)O)C
4.5 lsomeric SMILES
CC(=CCC1=C(C(=C(C=C1O)O)C(=O)/C=C/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 |
| 啤酒花 |
European Hop Female-flower |
Humulus lupulus |
7. 相关靶点
8. 相关疾病
