3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
4.0097 -1.8810 -0.1683 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6341 2.8775 -0.1688 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3447 0.1695 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2181 0.1010 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1301 0.2858 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6811 0.0071 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8891 -0.8660 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6988 1.5424 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2519 -0.7584 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2859 -1.2422 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4448 1.1684 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0617 1.6500 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8382 0.4996 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6542 -1.3303 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8131 1.0803 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4179 -0.1690 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3463 -3.1346 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5225 -0.7171 1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6563 1.0205 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9069 -0.7551 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0227 0.9808 -1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3788 -1.8161 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0904 2.4368 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7015 -2.1544 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9851 2.1478 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9004 0.5833 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1251 -2.3030 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4078 1.9844 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4833 -0.2375 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 3.5592 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5841 -3.2846 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9431 -3.2550 0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0991 -3.9176 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 30 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 9 2 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
11 15 2 0 0 0 0
11 25 1 0 0 0 0
12 13 2 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methoxy-5-(2-phenylethyl)phenol
4.2 InChl
InChI=1S/C15H16O2/c1-17-15-10-13(9-14(16)11-15)8-7-12-5-3-2-4-6-12/h2-6,9-11,16H,7-8H2,1H3
4.3 InChlKey
HPEFWCAKFRCLBD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1)O)CCC2=CC=CC=C2
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
