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
-2.7031 0.1230 -1.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5304 -1.1718 0.0524 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1558 -0.3905 0.0080 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6812 -0.1964 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1263 1.0776 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8569 0.3203 1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1827 -1.2788 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0333 0.0823 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2560 1.2284 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5207 0.2059 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4011 -1.4584 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7538 1.9633 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7687 1.4097 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4506 0.0023 2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9298 0.0978 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1871 -2.2988 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7009 2.2170 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9974 -0.7790 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8616 0.7076 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8544 0.7792 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6603 -0.0485 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 21 1 0 0 0 0
2 7 1 0 0 0 0
2 8 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 7 2 0 0 0 0
5 9 2 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(6-methylpyridin-3-yl)ethanol
4.2 InChl
InChI=1S/C8H11NO/c1-6-3-4-8(5-9-6)7(2)10/h3-5,7,10H,1-2H3
4.3 InChlKey
LYMOQGXOROSRPJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC=C(C=C1)C(C)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