3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
5.6335 0.0349 -0.0673 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2158 1.3131 -0.6291 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0079 -3.2757 0.0066 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0531 -1.6331 1.8561 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6485 -0.8890 -2.3214 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7965 1.6097 1.3618 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6085 0.9822 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6358 -0.1522 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6665 1.0667 -0.2721 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4788 0.0754 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9178 -1.4039 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5827 -0.9731 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3646 2.4117 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8541 -2.2371 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0216 -2.4524 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6391 -0.7494 -1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0753 2.8562 0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3535 3.1808 -1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8739 -0.3161 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0117 -0.0725 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2693 0.3702 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1952 -4.0802 -1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4599 0.1644 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2369 0.9831 -1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6508 0.5830 1.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4277 1.4017 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6347 1.2016 0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0712 0.8940 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0434 1.9230 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1975 0.8722 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2337 -3.4371 1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6091 3.8015 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8130 2.1087 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3649 3.0048 1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2858 0.0952 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8525 4.1440 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8446 2.8663 -2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3988 1.3065 -1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7692 -0.1955 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7349 -0.9805 1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0465 -0.1858 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6227 -4.8032 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1395 -4.6279 -1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1941 -3.4734 -2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7322 -0.3318 1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0898 1.1473 -2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8089 0.4203 2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1862 1.8827 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3616 2.0160 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 35 1 0 0 0 0
2 10 1 0 0 0 0
2 38 1 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 11 1 0 0 0 0
4 40 1 0 0 0 0
5 16 2 0 0 0 0
6 27 1 0 0 0 0
6 49 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
11 15 2 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 18 2 0 0 0 0
14 15 1 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C21H22O6/c1-12(2)17(24)10-15-18(25)11-19(27-3)20(21(15)26)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,11,17,22,24-26H,1,10H2,2-3H3/b9-6+
4.3 InChlKey
IIWLGOCXDBSFCM-RMKNXTFCSA-N
4.4 Canonical SMILES
CC(=C)C(CC1=C(C(=C(C=C1O)OC)C(=O)C=CC2=CC=C(C=C2)O)O)O
4.5 lsomeric SMILES
CC(=C)C(CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)O
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
