3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 1 0 0 0 0 0999 V2000
2.8939 -0.8124 -1.5277 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1526 -0.8442 1.3164 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3630 1.5822 -0.2090 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1551 -1.0703 0.0357 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2906 0.2014 -0.7205 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1047 0.3735 0.5758 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8292 -0.1364 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0984 0.8887 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4531 -1.4628 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5697 1.4670 1.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4452 0.5775 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8427 -0.7540 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8934 -1.7741 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8744 2.9155 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6218 -1.1517 1.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3560 1.1270 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1421 0.6060 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2703 1.9029 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1760 -2.2723 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5946 1.2074 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2436 1.6019 2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4889 2.4229 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1960 -2.8133 -0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8163 -0.5496 -1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2684 -1.0136 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4259 3.0838 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1969 3.1817 0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7386 3.5839 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0869 -1.9365 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6857 -1.4034 1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4995 -0.1907 1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 24 1 0 0 0 0
2 6 1 0 0 0 0
2 25 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
4 12 1 0 0 0 0
4 15 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
6 10 1 0 0 0 0
6 17 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
9 13 2 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 23 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
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
1-(3,4-dimethoxyphenyl)propane-1,2-diol
4.2 InChl
InChI=1S/C11H16O4/c1-7(12)11(13)8-4-5-9(14-2)10(6-8)15-3/h4-7,11-13H,1-3H3
4.3 InChlKey
HGABKKBQQGFTLR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(C1=CC(=C(C=C1)OC)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
7. 相关靶点
8. 相关疾病
