3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
4.7149 -1.1507 0.9453 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2090 -0.4647 -0.3580 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2346 -1.2508 -0.3547 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1764 0.8229 -0.0475 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8066 -0.1705 -0.0866 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5726 0.7290 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2633 -0.0398 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1980 0.4948 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0844 0.6328 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1433 1.4970 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5680 -0.8222 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -0.1489 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4978 1.1729 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9225 -1.1465 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1147 0.3418 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3118 -0.4971 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8442 -0.6993 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6169 1.4919 -0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5387 1.2390 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0871 1.1309 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9563 -0.0299 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2065 1.3897 -0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3763 1.8082 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8498 2.5303 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1162 -1.6492 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 1.9833 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2215 -2.1775 -0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6872 -0.6868 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6574 0.7160 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4408 1.1868 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0340 0.0940 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8090 -0.9000 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9998 -1.3544 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 28 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 7 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 18 1 0 0 0 0
6 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
9 22 1 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
11 14 2 0 0 0 0
11 25 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-ethoxyphenyl)-3-hydroxybutanamide
4.2 InChl
InChI=1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)
4.3 InChlKey
LIAWQASKBFCRNR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC=C(C=C1)NC(=O)CC(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
