3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
2.1658 -1.4157 1.7698 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5839 -2.3407 -1.3388 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4524 0.0198 1.6588 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2486 -1.1767 -0.0544 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9922 2.4761 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2073 2.7560 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7091 1.1889 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2737 1.7150 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2258 0.6215 0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3061 0.0122 -1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7576 1.2068 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3193 1.8351 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2237 -0.3519 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9685 -1.1775 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4202 0.0172 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3171 0.8619 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2693 -0.2318 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0257 -1.1750 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4612 -2.5698 1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4962 -2.2713 -2.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6597 2.4532 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6983 3.3140 -0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1440 2.8644 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6348 3.7325 -0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 0.5243 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4860 0.0690 -1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0662 2.1333 0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3664 2.6811 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1253 0.9672 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5376 -2.1059 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7932 -0.8867 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8856 -0.9291 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8855 -2.9401 0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3997 -2.3396 1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5574 -3.3506 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4279 -1.9469 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7442 -1.6528 -3.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3210 -3.2869 -2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 31 1 0 0 0 0
4 17 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
10 14 2 0 0 0 0
10 26 1 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
12 16 2 0 0 0 0
12 28 1 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
15 18 2 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
18 30 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenol
4.2 InChl
InChI=1S/C16H18O4/c1-19-14-8-12(7-13(17)10-14)4-3-11-5-6-15(18)16(9-11)20-2/h5-10,17-18H,3-4H2,1-2H3
4.3 InChlKey
BMSPEISBKGSBTR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1)O)CCC2=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
