3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
1.2831 2.3527 -0.4984 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7418 0.0201 -0.4092 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4529 -2.4025 -0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4877 0.7478 0.6603 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4918 2.3175 -0.2267 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3893 -0.1051 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7440 1.1179 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6434 1.1608 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3856 -0.0195 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7402 -1.2426 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6472 -1.2852 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8372 -0.1845 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5879 -1.4241 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7075 3.0410 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5148 -0.4855 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7159 -3.6087 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1831 -2.2123 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4995 2.3065 -0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0146 3.1957 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6335 -2.1555 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1111 -1.8588 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6040 -1.1365 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1560 3.9908 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4608 2.4566 1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8590 3.2515 1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7957 -1.5248 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9885 -0.4026 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4326 0.1064 0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4405 -4.4298 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0293 -3.7993 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2121 -3.6255 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
4 12 2 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2-amino-3,4,5-trimethoxyphenyl)ethanone
4.2 InChl
InChI=1S/C11H15NO4/c1-6(13)7-5-8(14-2)10(15-3)11(16-4)9(7)12/h5H,12H2,1-4H3
4.3 InChlKey
OSCPZOWTABJKLB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC(=C(C(=C1N)OC)OC)OC
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
