3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
-8.4157 -0.8314 1.5600 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.7060 -2.0599 0.1576 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5671 -2.9074 -0.1366 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0191 -2.6315 0.3843 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6717 0.0695 -0.5132 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0745 1.4887 1.4296 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2614 1.7178 -0.0676 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3706 1.7485 -0.7717 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3785 0.8134 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6319 0.0505 -1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1230 -0.1305 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8545 -0.8507 -1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3025 -1.0471 1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5651 3.1404 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9643 1.2593 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9077 2.3416 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2638 1.3677 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5143 0.7808 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4842 0.3602 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7623 -0.2252 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8561 -0.2481 0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8778 -0.7572 -1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0655 -0.8027 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0870 -1.3121 -1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1810 -1.3347 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2733 1.4086 0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7741 0.7680 -2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7688 -0.5627 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2371 -0.7517 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9139 0.4622 2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7602 -0.2682 -0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9932 -1.3968 -2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0794 -1.7217 2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1965 -0.4687 1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9150 3.2970 1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7293 3.8127 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3674 3.4041 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8390 2.9158 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1461 2.9918 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6127 1.5931 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5986 0.7369 -1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3645 0.4495 1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7700 0.1670 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0483 -0.7807 -1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1761 -1.7309 -2.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1167 -1.7712 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
5 15 2 0 0 0 0
6 17 2 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 40 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(3-chlorophenyl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]prop-2-enamide
4.2 InChl
InChI=1S/C17H21ClN2O4S/c1-20(15-7-9-25(23,24)10-8-15)17(22)12-19-16(21)6-5-13-3-2-4-14(18)11-13/h2-6,11,15H,7-10,12H2,1H3,(H,19,21)/b6-5+
4.3 InChlKey
AJCDZIDKYKCOMZ-AATRIKPKSA-N
4.4 Canonical SMILES
CN(C1CCS(=O)(=O)CC1)C(=O)CNC(=O)C=CC2=CC(=CC=C2)Cl
4.5 lsomeric SMILES
CN(C1CCS(=O)(=O)CC1)C(=O)CNC(=O)/C=C/C2=CC(=CC=C2)Cl
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
