3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 28 0 0 0 0 0 0 0999 V2000
-2.3101 0.2067 2.4179 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3574 0.1036 -2.4244 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4752 -1.4653 0.0147 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4177 1.1492 -0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1666 0.1336 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6666 0.4030 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5939 -0.6031 1.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6124 -0.6477 -1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2335 -0.6625 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1938 1.7152 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6064 -0.4160 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1791 1.9616 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0793 0.8961 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9097 -2.7745 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6742 1.1083 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6731 -0.7903 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0828 -1.5637 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6905 -0.8382 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1026 -1.6127 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1824 -1.6632 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8818 2.5561 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5339 2.9887 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6049 -0.2881 3.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6679 -0.4314 -3.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5579 2.1116 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7432 -3.4846 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3284 -2.9786 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3346 -2.9515 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 23 1 0 0 0 0
2 8 1 0 0 0 0
2 24 1 0 0 0 0
3 11 1 0 0 0 0
3 14 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 8 1 0 0 0 0
5 15 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
10 12 2 0 0 0 0
10 21 1 0 0 0 0
11 13 2 0 0 0 0
12 13 1 0 0 0 0
12 22 1 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
4. 国际命名与标识
4.1 IUPAC Name
2-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
4.2 InChl
InChI=1S/C10H14O4/c1-14-10-4-7(2-3-9(10)13)8(5-11)6-12/h2-4,8,11-13H,5-6H2,1H3
4.3 InChlKey
UIDMTMWJXFPCFC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C(CO)CO)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
7. 相关靶点
8. 相关疾病
