3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 1 0 0 0 0 0999 V2000
2.3579 1.3978 -0.7298 S 0 0 1 0 0 0 0 0 0 0 0 0
3.5210 -1.4343 -0.0355 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0929 2.6195 0.0978 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0151 0.6819 1.6885 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7270 -0.1489 -0.3970 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0707 0.8858 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5811 0.0320 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1884 -0.5496 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2218 -1.1371 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1955 0.2295 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5895 -2.2936 1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1393 -0.0970 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9038 -0.5215 -1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7239 0.3764 0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2947 -0.4709 -1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1149 0.4269 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9003 0.0031 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3198 1.0001 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7092 1.5447 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8008 -0.7056 -1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2432 -0.8439 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2060 -2.5702 1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5284 -3.1606 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5823 -2.0942 1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3670 -0.5075 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4421 -0.8926 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1844 0.7211 1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9063 -0.8007 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5879 0.7958 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9833 0.0424 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
4 10 2 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 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 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-methyl-4-oxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
4.2 InChl
InChI=1S/C12H13NO3S/c1-9-11(17(15)8-7-16-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
4.3 InChlKey
UZXIHLNNJNITMJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(S(=O)CCO1)C(=O)NC2=CC=CC=C2
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
