3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 0 0 0 0 0 0999 V2000
2.1571 -0.7030 -1.5353 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6535 -0.5759 0.1917 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6893 0.9971 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1428 -1.9441 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 -0.1629 -0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1568 0.3183 1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5499 0.9966 1.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1751 0.7530 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2206 2.3831 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1604 -2.9153 0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2178 -2.3175 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5642 0.4275 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8837 1.4099 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5341 -0.4547 0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1913 1.5114 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8417 -0.3532 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1703 0.6298 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7371 -2.0715 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2121 1.3351 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1457 -0.0503 2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8053 1.6891 2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3882 -0.0044 2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4851 1.3499 2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8119 1.5305 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3564 0.7516 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5039 -0.2184 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1613 2.5789 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3817 2.4794 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7923 3.1807 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7641 -3.9364 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0950 -2.9245 0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4083 -2.6445 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8315 -1.5455 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7959 -3.2487 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6581 -2.4943 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1320 2.1007 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3204 -1.1927 1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4473 2.2765 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6070 -1.0312 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1890 0.7106 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
6 12 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 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-benzyl-2,2-dimethyl-N-propan-2-ylpropanamide
4.2 InChl
InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
4.3 InChlKey
RJKCKKDSSSRYCB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N(CC1=CC=CC=C1)C(=O)C(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
