3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 32 0 1 0 0 0 0 0999 V2000
1.2712 -2.2220 -0.5226 S 0 0 1 0 0 0 0 0 0 0 0 0
-1.2513 -0.0134 0.3135 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0927 -2.3317 -1.1310 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5967 1.7062 -0.4187 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2255 0.8923 0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4731 -0.3149 0.3049 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1948 1.2773 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9512 0.3976 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5601 2.0555 1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4023 0.4063 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9156 2.2529 -1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1625 -1.0071 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5080 -3.6549 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4533 0.5702 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8731 -0.0142 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7814 1.3767 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4366 2.6934 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7304 2.6967 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2657 1.0381 -0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1876 -0.1906 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7319 -0.2653 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6031 1.7169 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8052 2.8426 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1177 2.9598 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0708 -1.0495 1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3368 -1.2891 1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4412 -3.5424 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5645 -4.5518 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6668 -3.7459 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2258 -1.2302 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0133 0.9953 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3777 -0.1102 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2862 -0.7457 -0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 5 1 0 0 0 0
2 14 1 0 0 0 0
4 14 2 0 0 0 0
5 8 2 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 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
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(Z)-(3,3-dimethyl-1-methylsulfinylbutan-2-ylidene)amino] N-methylcarbamate
4.2 InChl
InChI=1S/C9H18N2O3S/c1-9(2,3)7(6-15(5)13)11-14-8(12)10-4/h6H2,1-5H3,(H,10,12)/b11-7+
4.3 InChlKey
NLMRMVVMKCKWFL-YRNVUSSQSA-N
4.4 Canonical SMILES
CC(C)(C)C(=NOC(=O)NC)CS(=O)C
4.5 lsomeric SMILES
CC(C)(C)/C(=N/OC(=O)NC)/CS(=O)C
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
