3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-1.2397 1.5447 -0.8586 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3716 1.3269 -0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9423 1.1178 -0.2127 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0046 0.5019 2.2493 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2282 -1.8480 -0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7294 -0.9361 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1837 -2.4318 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1169 -0.3759 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2902 -1.4386 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2982 0.8359 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6392 -0.9242 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1980 -1.0951 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9757 -1.0238 -1.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6739 0.0051 1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5885 1.3396 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4882 -0.5914 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0104 -0.0944 -1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3594 0.4200 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6834 0.6259 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0199 2.7046 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0157 0.3373 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9301 -2.6820 -0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2384 -1.2904 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7162 -1.5141 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0274 -0.1172 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1675 -3.0624 0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4049 -3.1233 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1108 -1.2443 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0571 -2.0455 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7118 -1.4153 -2.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7414 2.2883 -1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2930 -1.1972 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5401 0.2243 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4615 0.9751 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7647 1.0999 2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2984 2.9867 0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6065 2.9124 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9264 3.3014 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9482 0.2394 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0885 -0.6342 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9433 0.8778 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 34 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 19 1 0 0 0 0
3 21 1 0 0 0 0
4 14 1 0 0 0 0
4 35 1 0 0 0 0
5 6 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 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 16 2 0 0 0 0
12 29 1 0 0 0 0
13 17 2 0 0 0 0
13 30 1 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 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
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[3-(2-hydroxy-4-methoxyphenyl)propyl]-2-methoxyphenol
4.2 InChl
InChI=1S/C17H20O4/c1-20-14-8-7-13(15(18)11-14)5-3-4-12-6-9-17(21-2)16(19)10-12/h6-11,18-19H,3-5H2,1-2H3
4.3 InChlKey
GDCSYNUJDYRGRF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)CCCC2=CC(=C(C=C2)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 构树 |
Common Papermulberry |
Broussonetia papyrifera |
7. 相关靶点
8. 相关疾病
