3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-3.7229 2.4462 -0.1768 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0244 -2.3155 -0.0254 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5544 1.8064 0.0865 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3276 -0.1756 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1830 -0.2705 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1531 -0.0907 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6483 -0.3765 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9137 -1.2564 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7610 1.1536 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1295 1.2320 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2822 -1.1780 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4255 0.7783 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2421 -1.6303 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8901 0.0663 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7964 0.6794 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6130 -1.7292 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3902 -0.5744 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8860 3.5970 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4177 -2.1621 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6368 0.6960 1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5232 -1.0435 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9861 0.6019 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8554 -1.1324 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4451 -2.2292 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1212 2.0264 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 1.7586 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6472 -2.5373 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9484 0.1932 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0753 -2.7053 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4571 -0.6651 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4546 3.6906 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1220 3.6128 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5222 4.4743 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5919 -1.7024 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9256 -1.6247 0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8519 -3.1666 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4784 1.5523 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 37 1 0 0 0 0
4 5 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 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 10 2 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
11 14 2 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
13 16 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-(3,5-dimethoxyphenyl)ethyl]phenol
4.2 InChl
InChI=1S/C16H18O3/c1-18-15-9-13(10-16(11-15)19-2)7-6-12-4-3-5-14(17)8-12/h3-5,8-11,17H,6-7H2,1-2H3
4.3 InChlKey
WYGMXOJIXJXNRL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1)CCC2=CC(=CC=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
