3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 21 0 0 0 0 0 0 0999 V2000
3.7566 -1.3648 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2288 -0.8700 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3223 1.2272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0018 -0.7110 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2920 -0.1890 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3907 -1.0485 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4871 1.1923 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6844 -0.5266 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7806 1.7141 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8792 0.8547 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1792 0.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5384 -0.2893 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2468 -2.1265 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3027 1.9290 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9339 2.7895 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0860 -1.7243 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8817 1.2739 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5716 -0.8339 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2699 -1.1018 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6847 0.3148 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6838 0.3148 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 9 2 0 0 0 0
7 14 1 0 0 0 0
8 10 2 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
10 17 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl N-(3-hydroxyphenyl)carbamate
4.2 InChl
InChI=1S/C8H9NO3/c1-12-8(11)9-6-3-2-4-7(10)5-6/h2-5,10H,1H3,(H,9,11)
4.3 InChlKey
FFQQCJGNKKIRMD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)NC1=CC(=CC=C1)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