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
-2.3987 -1.9119 0.7314 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2449 2.5006 0.5441 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1391 -1.9756 1.5492 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7474 2.3587 -0.7706 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7159 0.4475 -1.2158 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3296 0.2861 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7112 -0.3021 0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2329 -0.5576 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9560 -0.0116 0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1735 1.6656 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0931 -0.5251 -0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7878 1.3731 0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8966 2.2115 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3228 -0.4748 -1.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2166 -0.8676 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5291 -0.3645 0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6379 -0.7088 -2.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5249 -0.1748 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9728 -0.6957 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6396 -1.1079 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2297 0.6480 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9434 -1.6602 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4916 1.0382 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2053 -1.2701 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4795 0.0790 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7475 -1.2716 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4319 0.3154 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2721 -0.7766 -1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1809 1.8435 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7603 3.2894 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5312 0.5797 -0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7318 -0.9054 -3.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3023 -1.5713 -3.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1274 0.1709 -3.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3537 -0.2947 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8696 0.8481 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3432 -0.8588 -0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6005 -2.0792 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5417 -2.3659 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9915 2.0471 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4898 1.4202 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7443 -2.7151 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9656 -2.0277 -0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9494 2.8756 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2670 -0.3479 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 39 1 0 0 0 0
2 10 1 0 0 0 0
2 40 1 0 0 0 0
3 15 2 0 0 0 0
4 23 1 0 0 0 0
4 44 1 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 1 0 0 0 0
6 10 2 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 2 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 28 1 0 0 0 0
12 13 2 0 0 0 0
12 29 1 0 0 0 0
13 30 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 20 2 0 0 0 0
16 31 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 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 38 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
24 25 1 0 0 0 0
24 43 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-(3,4-dihydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C20H20O5/c1-12(2)3-6-14-17(22)10-7-15(20(14)25)16(21)8-4-13-5-9-18(23)19(24)11-13/h3-5,7-11,22-25H,6H2,1-2H3/b8-4+
4.3 InChlKey
ISKWCIVFBIHFTG-XBXARRHUSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC(=C(C=C2)O)O)O)C
4.5 lsomeric SMILES
CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC(=C(C=C2)O)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
7. 相关靶点
8. 相关疾病
