3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-2.5049 2.8680 0.5488 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3001 -1.4747 -1.4740 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4219 0.6969 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9225 0.6973 -0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7928 1.7906 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6896 -0.3974 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3403 0.6961 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4050 1.7902 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3018 -0.3976 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6189 0.1080 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4206 -0.9734 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7873 0.6956 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5732 -0.4069 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0891 -1.5127 1.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7217 -1.7453 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0410 -0.4065 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7447 0.7583 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6890 -1.5705 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1341 0.7590 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0785 -1.5698 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8010 -0.4050 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2981 1.7168 -0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1837 0.2143 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0839 2.6486 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2510 -1.2552 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4515 0.6343 1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2224 1.6795 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 -1.3978 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8583 -0.9054 2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1763 -1.5183 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7536 -2.5351 2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0598 -1.5522 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6389 -2.8201 -0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7491 -1.5438 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4171 2.6146 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6273 -2.1352 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2705 1.6800 -0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1407 -2.4857 0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6977 1.6641 -0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5981 -2.4760 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8829 -0.4049 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 35 1 0 0 0 0
2 6 1 0 0 0 0
2 36 1 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
4 10 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 2 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 13 2 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]benzene-1,3-diol
4.2 InChl
InChI=1S/C19H20O2/c1-14(2)8-11-17-18(20)12-16(13-19(17)21)10-9-15-6-4-3-5-7-15/h3-10,12-13,20-21H,11H2,1-2H3/b10-9+
4.3 InChlKey
LJFRYKIVTYCTIO-MDZDMXLPSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=C(C=C1O)C=CC2=CC=CC=C2)O)C
4.5 lsomeric SMILES
CC(=CCC1=C(C=C(C=C1O)/C=C/C2=CC=CC=C2)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
