3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 1 0 0 0 0 0999 V2000
-0.8128 0.5571 -2.0160 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7324 -2.7018 -0.1020 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9845 1.8129 0.8126 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9736 0.6119 -0.1143 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5812 0.8497 -0.6387 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6358 0.1605 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9775 -0.0481 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8167 0.3906 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9064 -1.5613 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3623 0.4828 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7579 1.3279 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1242 -0.9570 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4130 -1.3804 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0467 0.9047 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3743 -0.4495 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6596 1.9380 -0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4241 0.3570 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5558 -0.9155 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7972 0.1889 1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0381 1.6227 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7901 -2.0389 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8813 -1.8431 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0421 -2.0051 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4195 1.5668 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1293 0.0221 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6163 0.2710 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5090 2.3840 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3873 -1.6867 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7270 0.8196 -2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3768 -0.7863 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9494 -3.2019 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8173 1.3463 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 29 1 0 0 0 0
2 13 1 0 0 0 0
2 31 1 0 0 0 0
3 14 1 0 0 0 0
3 32 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
12 13 2 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
15 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol
4.2 InChl
InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3
4.3 InChlKey
LMOINURANNBYCM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)NCC(C1=CC(=CC(=C1)O)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
