3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 0 0 0 0 0 0999 V2000
-0.0140 0.8638 1.0191 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8124 -1.1127 2.4663 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1425 0.5137 1.2160 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4664 -0.7087 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9253 -1.0611 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1752 -0.2943 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5617 -2.6579 -1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6224 0.0728 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2737 -0.6515 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6596 -1.8903 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7296 -2.2437 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7682 -3.9214 -1.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9886 0.1630 -0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0986 1.0612 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2884 0.5578 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2097 1.8237 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2572 -0.1536 1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8586 -1.0711 1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8735 0.1378 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8444 1.5976 1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0395 1.4293 -1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3682 0.6089 1.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1585 -0.6767 1.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7198 2.8802 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9239 -5.1293 -0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8379 2.8984 -0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0884 4.2271 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0262 -5.8855 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8182 3.7416 -0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3463 4.8809 -1.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6652 -2.2185 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5829 -2.8470 -1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6364 -3.8116 -2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0828 -4.0926 -2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5331 0.4932 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6057 1.2422 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3148 -1.7057 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7100 2.1857 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1064 1.1710 -1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7145 1.2190 -2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8727 0.4445 2.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6017 -1.0110 2.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8067 2.9817 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5740 2.5624 -2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0752 -5.4055 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9551 1.0362 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8310 3.2931 -1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2657 4.6970 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3791 -1.1192 3.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3769 0.1290 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8986 -5.6595 -1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0693 -6.7478 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6059 4.7916 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8411 3.4024 -0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1441 4.4616 -2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9268 5.8529 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 46 1 0 0 0 0
2 17 1 0 0 0 0
2 49 1 0 0 0 0
3 19 1 0 0 0 0
3 50 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 10 2 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 14 1 0 0 0 0
8 17 2 0 0 0 0
9 13 2 0 0 0 0
9 18 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
12 25 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
14 36 1 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
16 20 1 0 0 0 0
16 24 1 0 0 0 0
17 22 1 0 0 0 0
18 23 2 0 0 0 0
18 37 1 0 0 0 0
19 23 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 26 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
24 27 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 28 2 0 0 0 0
25 45 1 0 0 0 0
26 29 2 0 0 0 0
26 47 1 0 0 0 0
27 30 2 0 0 0 0
27 48 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-hydroxy-5-prop-2-enylphenyl)-6-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol
4.2 InChl
InChI=1S/C27H26O3/c1-4-7-18-10-12-26(29)23(14-18)24-16-19(8-5-2)15-22(27(24)30)20-11-13-25(28)21(17-20)9-6-3/h4-6,10-17,28-30H,1-3,7-9H2
4.3 InChlKey
FAERQKZGOCHVNC-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CCC1=CC(=C(C=C1)O)C2=CC(=CC(=C2O)C3=CC(=C(C=C3)O)CC=C)CC=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
7. 相关靶点
8. 相关疾病
