3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 1 0 0 0 0 0999 V2000
0.6815 0.1247 -1.5964 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5669 2.1327 0.5858 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9054 1.7427 -0.3351 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5425 -0.3772 0.5466 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3089 -0.6539 -0.4602 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1087 -0.2131 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1793 -0.4902 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6824 0.7598 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0056 -1.5939 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0900 -1.6720 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3330 0.6353 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0546 0.9108 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3777 -1.4429 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9022 -0.1906 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7989 0.3278 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5485 -1.6963 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8160 -0.7741 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9437 0.8502 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0298 1.6245 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6089 -2.5737 -0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1204 -1.8342 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4775 -2.4636 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0424 -1.7527 2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0675 -0.0840 -2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0378 -2.3004 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9720 -0.0793 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3096 1.2183 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2557 0.0658 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9334 -0.4744 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8405 2.7781 0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 24 1 0 0 0 0
2 12 1 0 0 0 0
2 30 1 0 0 0 0
3 11 2 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
9 13 2 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 15 1 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-N-methylacetamide
4.2 InChl
InChI=1S/C11H15NO3/c1-8(13)12(2)7-11(15)9-4-3-5-10(14)6-9/h3-6,11,14-15H,7H2,1-2H3/t11-/m0/s1
4.3 InChlKey
OSJFSDYUAXAPLF-NSHDSACASA-N
4.4 Canonical SMILES
CC(=O)N(C)CC(C1=CC(=CC=C1)O)O
4.5 lsomeric SMILES
CC(=O)N(C)C[C@@H](C1=CC(=CC=C1)O)O
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
