3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
1.4406 2.2059 -0.9838 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4153 -1.6633 -1.6192 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0536 1.7227 0.3697 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5860 -0.0573 -0.6229 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6324 0.2430 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2801 -0.0850 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1808 -0.3945 -1.0099 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9873 0.2502 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6140 -0.8441 1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3613 1.6149 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1862 -0.4266 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9816 0.7065 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6127 -1.6314 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2361 0.6341 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8674 -1.7040 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6790 -0.5711 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5924 0.6437 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0239 0.8670 0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2281 -0.8733 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2061 0.3253 -1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1954 -0.7186 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8042 0.4597 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0211 1.0152 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7773 -0.7536 2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5986 -1.8504 1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5217 -0.7805 2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1696 2.3802 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2381 1.9482 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5283 1.6154 1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9964 -2.5255 0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3159 -1.6482 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2108 -2.6413 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6536 -0.6432 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8771 1.4740 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 7 1 0 0 0 0
2 31 1 0 0 0 0
3 14 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 17 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-(tert-butylamino)-1-hydroxyethyl]-2-chlorophenol
4.2 InChl
InChI=1S/C12H18ClNO2/c1-12(2,3)14-7-10(16)8-5-4-6-9(15)11(8)13/h4-6,10,14-16H,7H2,1-3H3
4.3 InChlKey
DLLAFIBSOHRYIT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)NCC(C1=C(C(=CC=C1)O)Cl)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
