3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
2.0498 2.4054 -0.1905 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0859 -2.3838 -0.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2424 -0.0137 -1.0089 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4076 0.0204 -0.5692 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0269 -0.0215 0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5911 -0.0100 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9695 -0.0284 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0895 -1.2127 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0712 1.2032 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4340 0.0097 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4144 1.2137 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4326 -1.2024 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0951 0.0108 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2815 3.5878 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3362 -3.5784 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2407 0.8509 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2300 -0.8953 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7892 -0.9174 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7555 0.8282 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4779 -2.1238 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5101 2.1054 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6918 -0.8614 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6676 0.9143 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0284 0.7789 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7096 -0.9009 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9451 3.6693 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4550 3.6671 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9439 4.4398 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5107 -3.6696 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0018 -3.6662 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0116 -4.4197 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 10 1 0 0 0 0
3 24 1 0 0 0 0
4 13 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
9 11 2 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(3-hydroxypropyl)-2,6-dimethoxyphenol
4.2 InChl
InChI=1S/C11H16O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h6-7,12-13H,3-5H2,1-2H3
4.3 InChlKey
PHOPGVYKZWPIGA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)CCCO
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 |
| 猫须草 |
Spicate Clerodendranthus |
Clerodendranthus spicatus |
| 女贞子 |
fruit of Glossy privet |
Fructus Ligustri lucidi |
7. 相关靶点
8. 相关疾病
