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
0.8596 -1.7375 -0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5392 -0.9172 -0.1943 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7146 -1.8622 0.5391 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3878 1.5768 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2190 0.8472 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8294 2.0870 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6358 0.3632 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8559 1.0429 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8807 -0.9044 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6792 1.2084 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5514 0.4461 -1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1212 0.6638 1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1971 -1.3363 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9955 0.7764 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2545 -0.4959 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5124 -0.5298 -1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0819 -0.3123 1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7776 -0.9090 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5716 -0.0072 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2466 2.4341 -1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3709 0.9067 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1824 1.5145 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4070 -0.0086 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8263 2.8230 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1299 2.6552 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4879 2.2022 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3523 0.7312 -2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5885 1.1220 1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4075 -2.3265 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7685 1.4799 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0468 -0.9877 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2843 -0.6033 2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2300 -2.5727 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0951 -2.1652 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5382 0.2192 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5543 0.8980 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5275 -0.5058 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 33 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 18 1 0 0 0 0
3 34 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 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-(4-hydroxyphenyl)propyl]-5-methoxyphenol
4.2 InChl
InChI=1S/C16H18O3/c1-19-15-10-7-13(16(18)11-15)4-2-3-12-5-8-14(17)9-6-12/h5-11,17-18H,2-4H2,1H3
4.3 InChlKey
MSNVBURPCQDLEP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)CCCC2=CC=C(C=C2)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 |
| 构树果 |
Common Papermulberry Fruit |
Broussonetia papyrifera |
| 知母 |
rhizome of Common Amarrhe |
Rhizoma Anemarrhee |
7. 相关靶点
8. 相关疾病
