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
1.2041 -1.5556 -0.6637 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8740 -0.7140 -0.2205 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3736 -1.8007 0.4033 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0738 1.7518 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5344 0.9630 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5210 2.2362 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9565 0.5026 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5389 1.1690 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2157 -0.7331 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9903 1.3371 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2239 0.6240 -1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8066 0.7164 1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5369 -1.1435 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3114 0.9266 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5847 -0.3137 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1768 -0.3737 -1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7593 -0.2814 1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4444 -0.8264 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7103 -2.4847 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5538 2.6274 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0471 1.1294 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4929 1.5877 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0959 0.1013 0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5286 2.9268 0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8228 2.8492 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7891 2.3062 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0228 0.9663 -2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2819 1.1336 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7441 -2.1110 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1235 1.5777 0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7031 -0.7908 -1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9635 -0.6299 2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6173 -2.0353 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3790 -3.3496 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2771 -2.8236 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8778 -1.5952 -0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7473 -2.0610 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 36 1 0 0 0 0
3 18 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 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 26 1 0 0 0 0
11 16 1 0 0 0 0
11 27 1 0 0 0 0
12 17 2 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
17 32 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
4. 国际命名与标识
4.1 IUPAC Name
4-[3-(4-hydroxyphenyl)propyl]-3-methoxyphenol
4.2 InChl
InChI=1S/C16H18O3/c1-19-16-11-15(18)10-7-13(16)4-2-3-12-5-8-14(17)9-6-12/h5-11,17-18H,2-4H2,1H3
4.3 InChlKey
CJJJQWAYMRTLJT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)O)CCCC2=CC=C(C=C2)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 |
| 构树果 |
Common Papermulberry Fruit |
Broussonetia papyrifera |
| 知母 |
rhizome of Common Amarrhe |
Rhizoma Anemarrhee |
7. 相关靶点
8. 相关疾病
