3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
0.4999 0.6269 1.9851 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7112 -2.5355 0.2463 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8818 1.9223 -0.4409 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5067 -0.7490 -0.9943 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6092 1.0875 0.1083 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0350 0.2337 -0.5674 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4700 0.0278 0.6895 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9730 -0.1533 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2354 0.9042 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4842 -1.4258 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7612 0.9741 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0952 0.8246 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8181 -1.5752 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6237 -0.4501 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6377 0.2390 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9651 0.6523 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3076 -3.7971 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3029 3.1935 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9815 -0.9362 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8189 1.9148 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2149 0.4645 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3174 1.9448 0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8144 1.8711 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2933 -2.5343 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6624 -0.5717 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4335 0.7495 2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0734 0.1709 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0110 1.7367 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6326 -3.9163 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1201 -3.9933 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5413 -4.5584 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9838 3.3209 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0776 3.9442 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4884 3.3949 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9086 0.6616 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9935 -0.7746 -0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 26 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 15 2 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 23 1 0 0 0 0
6 16 1 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 13 1 0 0 0 0
11 12 2 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide
4.2 InChl
InChI=1S/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)
4.3 InChlKey
PTKSEFOSCHHMPD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)OC)C(CNC(=O)CN)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
