3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
8.3396 1.9887 -0.5736 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9.0943 -1.1107 -1.1154 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.6553 -0.1015 -0.4060 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.1247 0.6355 -1.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3656 -0.0801 0.8533 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1632 0.2466 -1.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0267 1.1980 1.5765 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0170 0.3108 -0.1197 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1807 0.3910 0.1079 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1699 -0.8227 0.8027 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3313 -0.4921 0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1737 0.4618 -1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0039 0.1637 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8501 1.1197 -0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8359 0.0452 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4405 -1.7954 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1925 -0.6182 1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1834 0.1082 1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5124 -0.3632 0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5933 0.4165 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9510 0.0574 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9101 1.0523 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2766 -1.2787 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1949 0.7113 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5614 -1.6196 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5205 -0.6246 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9558 -0.5551 1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1346 -1.5047 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9816 -0.5197 -1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6791 1.0914 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1779 1.1464 1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4884 -0.4518 2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2078 1.1890 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0201 2.1404 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4253 -2.1738 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0784 -2.3861 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7763 -1.8660 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2529 0.0277 2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6485 -1.5932 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3981 -1.6959 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5457 -1.3328 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5040 1.3942 1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6560 2.0951 0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5697 -2.0886 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7998 -2.6662 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 26 1 0 0 0 0
3 4 2 0 0 0 0
3 5 2 0 0 0 0
3 8 1 0 0 0 0
3 16 1 0 0 0 0
6 15 2 0 0 0 0
7 18 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(3,4-dichlorophenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide
4.2 InChl
InChI=1S/C16H19Cl2N3O4S/c1-26(24,25)21-8-6-20(7-9-21)16(23)11-19-15(22)5-3-12-2-4-13(17)14(18)10-12/h2-5,10H,6-9,11H2,1H3,(H,19,22)/b5-3+
4.3 InChlKey
WUJBXFXHDUVSFM-HWKANZROSA-N
4.4 Canonical SMILES
CS(=O)(=O)N1CCN(CC1)C(=O)CNC(=O)C=CC2=CC(=C(C=C2)Cl)Cl
4.5 lsomeric SMILES
CS(=O)(=O)N1CCN(CC1)C(=O)CNC(=O)/C=C/C2=CC(=C(C=C2)Cl)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
