3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 0 0 0 0 0 0999 V2000
-5.5692 0.8423 -0.8813 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1811 -2.0785 0.1977 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7494 0.2581 1.5164 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9253 -1.1317 -0.1812 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9867 0.2907 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4502 0.4446 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4425 -1.0906 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4197 0.1226 1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8336 0.9091 -1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3716 -2.1261 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7727 0.2651 0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1864 1.0516 -1.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8480 -0.2230 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1560 0.7296 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0096 0.1329 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1849 0.4485 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7709 1.1548 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8357 0.4590 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4228 1.0678 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1337 -0.2419 2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0876 1.1611 -1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3561 -1.6642 -2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3864 -2.4611 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6967 -2.9862 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5276 0.0139 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4850 1.4127 -2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2093 0.8403 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8698 0.1107 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2990 0.4520 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7309 1.4260 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4398 1.9799 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9141 0.2599 1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 7 2 0 0 0 0
3 13 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
9 12 2 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 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 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
14 27 1 0 0 0 0
15 16 2 3 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-methyl-3-methylsulfanyl-N-(2-phenylacetyl)prop-2-enamide
4.2 InChl
InChI=1S/C13H15NO2S/c1-14(12(15)8-9-17-2)13(16)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
4.3 InChlKey
OWYIACNBEZFCBT-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C(=O)CC1=CC=CC=C1)C(=O)C=CSC
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
