3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
-2.1698 -1.6739 -0.5441 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7096 -1.2940 0.3195 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7032 0.4692 0.1602 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6458 0.7781 -0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1417 0.2780 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8087 1.5453 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6432 0.0000 -1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4740 -0.9106 1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8347 -0.5402 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3907 -0.1934 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5303 -1.1996 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0172 1.1241 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2900 0.4514 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8859 -0.8735 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3384 1.4502 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7367 -0.0794 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0464 0.6681 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5742 2.4159 0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8988 1.4411 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4593 1.7692 1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2552 -0.9356 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3510 0.8050 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7369 -0.0714 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9983 -0.8029 2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5562 -0.9784 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1671 -1.8758 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3482 1.3564 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2305 -2.2346 0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7208 1.9255 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5630 -1.7000 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6400 2.4855 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8586 1.7653 -0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1860 1.1394 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8723 -0.0254 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0498 1.4348 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 16 2 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 27 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 15 2 0 0 0 0
12 29 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-acetamido-N-tert-butylbenzamide
4.2 InChl
InChI=1S/C13H18N2O2/c1-9(16)14-11-7-5-10(6-8-11)12(17)15-13(2,3)4/h5-8H,1-4H3,(H,14,16)(H,15,17)
4.3 InChlKey
DJKNRCWSXSZACF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC=C(C=C1)C(=O)NC(C)(C)C
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
