3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
-2.5635 -1.8328 -0.3796 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2631 -1.0572 0.9569 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8941 -0.4503 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1489 0.7906 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6511 0.7229 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0997 0.6000 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5799 0.5340 0.2225 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5844 -0.7199 1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5200 -1.6758 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8753 0.1696 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0784 1.2160 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5090 0.1079 -1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3060 1.1542 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3271 1.3504 -0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1037 -0.9096 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9708 -0.2700 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3898 0.9483 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5278 1.6841 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8409 0.9728 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7694 0.1710 2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2368 -1.5151 1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5537 -1.0503 1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4899 -2.0042 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6563 -1.4826 -1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1690 -2.5187 -0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3223 -0.2080 -2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6849 1.6554 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1054 -0.3161 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7497 1.5435 1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9672 2.3847 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2035 0.9202 -1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4021 1.3714 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7061 -0.2822 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7182 -1.9607 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 15 1 0 0 0 0
2 33 1 0 0 0 0
2 34 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 2 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(2-methylpropyl)phenyl]propanamide
4.2 InChl
InChI=1S/C13H19NO/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H2,14,15)
4.3 InChlKey
REUQKCDCQVNKLW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC1=CC=C(C=C1)C(C)C(=O)N
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
