3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 0 0 0 0 0 0999 V2000
-3.5629 -1.8964 0.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8290 0.3380 0.2219 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7163 -0.0503 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5437 -0.2824 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2448 0.0585 -0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0367 -0.3551 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6971 1.3014 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6646 1.4017 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4620 -1.0863 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4631 0.2581 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8999 -0.9859 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8677 -0.5449 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2412 2.7471 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7641 -0.7033 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1436 -0.2002 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8837 -0.8668 -1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0519 0.8627 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2263 -1.2118 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3627 0.5291 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2297 -1.1858 -0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3555 0.5650 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3261 2.1880 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8932 -2.0593 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4463 -1.9177 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5952 -1.4725 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7230 0.2883 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9315 -0.5960 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6680 2.7666 1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4798 3.5339 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0139 3.0075 -0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1908 1.2666 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1323 0.2605 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8519 -1.0333 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4661 0.5360 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
2 31 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 11 2 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-butyl-2-methylphenyl)acetamide
4.2 InChl
InChI=1S/C13H19NO/c1-4-5-6-12-7-8-13(10(2)9-12)14-11(3)15/h7-9H,4-6H2,1-3H3,(H,14,15)
4.3 InChlKey
ZFVMECVBUGMWIX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=CC(=C(C=C1)NC(=O)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
