3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
2.5164 -3.0387 0.9309 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2312 -3.3277 1.0384 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6174 1.2268 -2.3639 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0182 0.9904 -2.3029 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2216 3.6104 0.8375 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7503 3.0503 1.0145 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2336 -1.8531 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1772 -2.0005 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4727 -1.3158 -1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5190 -1.6156 -1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0100 -1.5077 -1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3098 -2.6912 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1010 -2.8386 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9324 0.0083 -0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1028 -0.3735 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1425 -3.1838 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4813 1.2137 -1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8266 0.8759 -1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8168 0.0134 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9324 -0.4723 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9146 2.4242 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3803 2.0266 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2499 1.2239 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4860 0.6783 1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7988 2.4293 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2099 1.9277 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5012 -3.8995 2.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1254 3.5422 1.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5896 2.8764 2.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3249 -1.2191 -2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2896 -2.0469 -1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2260 -2.4495 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4226 -1.5153 -2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0696 -0.8689 -2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 -3.8381 1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1846 -0.9159 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1652 -1.4376 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5675 3.3681 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1698 3.0042 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9379 1.1552 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1228 0.5293 1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9869 -3.8863 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5442 -4.0705 2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0108 -3.4272 2.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0745 -4.8793 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4118 2.1488 -2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9372 1.9297 -2.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6655 3.0583 2.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0723 3.0713 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3560 4.5718 2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9314 3.8712 2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4834 2.2920 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0362 2.4558 3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 27 1 0 0 0 0
2 13 1 0 0 0 0
2 42 1 0 0 0 0
3 17 1 0 0 0 0
3 46 1 0 0 0 0
4 18 1 0 0 0 0
4 47 1 0 0 0 0
5 25 1 0 0 0 0
5 28 1 0 0 0 0
6 26 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
13 16 2 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 35 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
19 36 1 0 0 0 0
20 24 2 0 0 0 0
20 37 1 0 0 0 0
21 25 2 0 0 0 0
21 38 1 0 0 0 0
22 26 2 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 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
4. 国际命名与标识
4.1 IUPAC Name
2,4-bis[(2-hydroxy-4-methoxyphenyl)methyl]-5-methoxyphenol
4.2 InChl
InChI=1S/C23H24O6/c1-27-18-6-4-14(20(24)11-18)8-16-10-17(23(29-3)13-22(16)26)9-15-5-7-19(28-2)12-21(15)25/h4-7,10-13,24-26H,8-9H2,1-3H3
4.3 InChlKey
GJCZOHFSQMYCEH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)CC2=CC(=C(C=C2O)OC)CC3=C(C=C(C=C3)OC)O)O
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
