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
0.0842 -1.0468 1.9866 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5243 1.3888 -1.5752 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9422 2.2674 -1.3817 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1572 0.4193 -1.0918 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8097 2.4262 0.7167 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4752 0.6258 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1143 -0.2728 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8912 1.0892 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9194 -0.4331 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3579 1.2329 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6751 0.7845 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2365 -0.8815 1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4781 -0.7551 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8812 0.5282 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2190 2.0966 1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1936 0.9777 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5266 1.9819 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5365 2.5429 1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4650 -0.2028 0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7995 -1.7701 -0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7776 -0.6670 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1121 -2.2344 -0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3692 -0.9810 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1011 -1.6828 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6619 -2.1623 1.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2748 2.4989 -1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7908 -1.3054 -1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7111 -1.9121 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1016 -2.1575 -1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4880 -2.3956 0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5692 -1.7065 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6271 -0.2484 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4592 2.5443 1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7780 3.3282 2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2297 0.5882 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0404 -2.2104 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6700 2.5208 -1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5478 -0.2379 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3642 -3.0252 -1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0902 -1.3185 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7191 -1.4995 -1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1231 -2.0443 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7965 -2.1426 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6453 -2.1526 1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1437 -3.0840 1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2796 2.5606 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8507 3.4207 -1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3049 2.4015 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0870 -1.0076 -2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8480 3.1231 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2320 -1.7958 -2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8389 -1.6466 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3242 -3.2296 -1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1982 -1.9118 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4872 -2.1937 1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6462 -3.4779 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 25 1 0 0 0 0
2 11 1 0 0 0 0
2 26 1 0 0 0 0
3 10 1 0 0 0 0
3 37 1 0 0 0 0
4 16 1 0 0 0 0
4 23 1 0 0 0 0
5 17 1 0 0 0 0
5 50 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 12 1 0 0 0 0
10 11 2 0 0 0 0
12 31 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 18 2 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 24 2 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 27 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 28 2 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 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-[4-hydroxy-3-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-phenylphenol
4.2 InChl
InChI=1S/C25H26O5/c1-16(2)12-13-30-21-14-18(10-11-20(21)26)23-22(28-3)15-19(25(29-4)24(23)27)17-8-6-5-7-9-17/h5-12,14-15,26-27H,13H2,1-4H3
4.3 InChlKey
ZIEWHNVQIGXHRC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCOC1=C(C=CC(=C1)C2=C(C=C(C(=C2O)OC)C3=CC=CC=C3)OC)O)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
