3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
3.4103 4.3824 -0.5922 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7298 -3.3456 1.0772 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9861 -0.5306 -1.7733 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4007 -3.2741 -1.6191 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3047 -0.9473 0.6377 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3336 2.2125 -0.0123 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1048 0.7832 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8134 2.7084 0.1306 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6639 3.2249 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9934 -0.3105 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3505 0.3186 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0304 4.0337 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2893 2.8392 1.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4667 -1.3433 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0178 0.1036 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3293 -0.2750 -1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0119 0.1087 1.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2757 -2.3409 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3463 -0.3217 -0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1386 -1.2724 -1.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3405 -0.3164 1.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6117 -2.3054 -1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0077 -0.5317 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3401 -3.3076 2.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2383 -0.2927 -2.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0994 2.1831 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3973 0.8719 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4831 1.9781 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5655 3.2905 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6986 2.9462 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5325 4.2266 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4810 4.8591 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7233 3.9394 -1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7039 3.5811 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3381 3.1526 1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2311 1.8873 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1724 -1.3202 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4678 0.2939 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9703 0.5002 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5070 0.2717 2.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3899 -1.2348 -2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8437 -0.4762 2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5041 5.2166 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5271 -3.0865 -2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5960 -1.0394 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7357 -2.4214 2.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2551 -3.4058 2.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7903 -4.1792 2.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9464 0.7592 -3.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3837 -0.9729 -3.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9004 -0.5112 -3.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 43 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 22 1 0 0 0 0
4 44 1 0 0 0 0
5 23 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 9 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
16 20 2 0 0 0 0
16 39 1 0 0 0 0
17 21 2 0 0 0 0
17 40 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
4.2 InChl
InChI=1S/C20H26O5/c1-12(11-21)13(2)20(14-5-7-16(22)18(9-14)24-3)15-6-8-17(23)19(10-15)25-4/h5-10,12-13,20-23H,11H2,1-4H3
4.3 InChlKey
BVFKMONTRIVXBO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CO)C(C)C(C1=CC(=C(C=C1)O)OC)C2=CC(=C(C=C2)O)OC
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
