3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 19 0 0 0 0 0 0 0999 V2000
1.2831 -0.5200 -1.2599 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6237 -1.3846 1.1310 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4662 1.5268 0.3146 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7659 0.2069 -0.1634 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2350 1.1706 0.8706 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6448 -0.3916 0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0826 -0.3625 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7363 1.3930 -1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6708 0.2566 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1982 -1.8951 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7037 0.3867 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0253 -1.2537 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5339 -0.6333 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0753 1.1095 -2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7434 1.8375 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4194 2.1397 -0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5207 -2.5855 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9384 -1.5255 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7196 -2.4411 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7725 2.2071 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 6 2 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 2 0 0 0 0
6 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1Z)-2-(dimethylamino)-N-hydroxy-2-oxoethanimidothioate
4.2 InChl
InChI=1S/C5H10N2O2S/c1-7(2)5(8)4(6-9)10-3/h9H,1-3H3/b6-4-
4.3 InChlKey
KIDWGGCIROEJJW-XQRVVYSFSA-N
4.4 Canonical SMILES
CN(C)C(=O)C(=NO)SC
4.5 lsomeric SMILES
CN(C)C(=O)/C(=N/O)/SC
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