3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 21 0 1 0 0 0 0 0999 V2000
-2.3217 -2.2713 -0.2851 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.7798 0.6169 -0.2237 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6461 0.3772 -1.8630 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5329 -0.6010 1.7003 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1695 0.1767 0.4998 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6921 0.2693 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8916 -0.4367 -0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0609 -0.8883 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0632 1.5140 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4427 -0.8013 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3187 1.6011 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0716 0.4434 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5733 1.1888 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5502 -1.4543 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9745 -0.4638 -0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4253 -1.8612 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6346 2.4258 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1770 -0.1264 2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5474 -0.6201 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7924 2.5793 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1191 -0.0295 -2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
3 7 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
9 11 2 0 0 0 0
9 17 1 0 0 0 0
10 12 2 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-amino-2-(3,4-dichlorophenyl)ethanol
4.2 InChl
InChI=1S/C8H9Cl2NO/c9-6-2-1-5(3-7(6)10)8(11)4-12/h1-3,8,12H,4,11H2/t8-/m0/s1
4.3 InChlKey
LXYGOSJYDNZVTO-QMMMGPOBSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C(CO)N)Cl)Cl
4.5 lsomeric SMILES
C1=CC(=C(C=C1[C@H](CO)N)Cl)Cl
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