3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 0 0 0 0 0 0999 V2000
-1.1818 3.0832 -0.2148 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5528 -0.0085 -0.2647 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5902 -0.7306 0.0198 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5074 -1.0250 0.3196 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1404 0.5251 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4323 -0.6883 -1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9837 -0.9963 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6900 0.8001 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2286 -0.2327 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2854 2.0664 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8951 -1.9860 -2.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1554 -1.1045 1.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5761 0.0054 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0620 2.3044 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9928 1.2738 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8893 -0.9763 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5452 -2.3102 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2002 0.4952 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7824 1.3506 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9873 0.1493 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3835 -0.5639 -1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6634 -0.2320 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3092 -1.9641 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0848 -1.2206 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4815 -2.8626 -1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9854 -2.0720 -2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5486 -2.0232 -3.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4011 -1.7596 2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1227 -0.1300 2.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1374 -1.5353 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3994 3.2881 -0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0169 1.5344 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1255 -1.9203 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7114 3.8843 -0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4072 -2.5952 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6158 -2.2437 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1023 -3.0718 -0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 34 1 0 0 0 0
2 16 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
4 33 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
9 13 2 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-(diethylaminomethyl)-4-hydroxyphenyl]acetamide
4.2 InChl
InChI=1S/C13H20N2O2/c1-4-15(5-2)9-11-8-12(14-10(3)16)6-7-13(11)17/h6-8,17H,4-5,9H2,1-3H3,(H,14,16)
4.3 InChlKey
BOUCRWJEKAGKKG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)CC1=C(C=CC(=C1)NC(=O)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
