3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-0.5305 0.5208 2.2820 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1929 3.3295 -1.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8869 -3.0142 -0.9183 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8458 -2.9682 -0.8581 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3334 2.0094 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8607 1.9787 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8942 1.9241 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8485 0.8810 -1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3909 1.8948 0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0385 1.2303 1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3388 1.2576 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0050 2.6724 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3726 2.6450 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5338 -0.4994 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0401 0.6098 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3413 -1.1269 -1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4355 -1.1472 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3006 0.3373 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3864 -0.3201 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0507 -2.4024 -0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1446 -2.4226 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9077 -0.8649 -1.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9936 -1.5223 0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9521 -3.0502 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2543 -1.7947 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4167 -0.1578 3.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6177 2.9756 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8564 1.9658 0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9334 0.9864 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4198 0.9919 -2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8913 2.7203 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5789 2.1152 1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0516 0.7469 1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4131 3.2323 -1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6357 -0.6329 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3665 -0.6673 0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0388 1.0532 -1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1985 -0.1210 2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8462 -2.9266 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6542 3.7655 -2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1084 -1.0715 -2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2599 -2.2377 1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7371 -4.0436 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0909 0.5433 3.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9562 -0.9309 2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1492 -0.6714 3.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8487 -3.8875 -0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0154 -3.4903 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 26 1 0 0 0 0
2 13 1 0 0 0 0
2 40 1 0 0 0 0
3 20 1 0 0 0 0
3 47 1 0 0 0 0
4 25 1 0 0 0 0
4 48 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 11 1 0 0 0 0
6 12 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 14 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 2 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
17 21 2 0 0 0 0
17 36 1 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
19 23 2 0 0 0 0
19 38 1 0 0 0 0
20 24 2 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
22 25 2 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[2-(3-hydroxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-3-methoxyphenol
4.2 InChl
InChI=1S/C22H22O4/c1-26-22-14-17(6-5-15-3-2-4-19(24)11-15)13-21(25)20(22)12-16-7-9-18(23)10-8-16/h2-4,7-11,13-14,23-25H,5-6,12H2,1H3
4.3 InChlKey
BVFRTQOQLFIUFZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1CC2=CC=C(C=C2)O)O)CCC3=CC(=CC=C3)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