3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
-6.8349 3.2286 0.6466 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.9617 -1.4116 -0.9696 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3113 -2.6524 0.4117 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2812 0.3741 -0.2419 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3345 2.4291 0.0846 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7601 -2.6179 -1.0868 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1917 -0.9518 -2.1106 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6194 -0.7514 0.6743 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9871 0.5521 -0.1596 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9390 -1.5453 0.4254 N 0 0 1 0 0 0 0 0 0 0 0 0
1.7675 0.6926 0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8816 -1.4950 0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7301 1.3007 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8465 -0.8939 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4087 -1.4302 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8425 -0.5894 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2131 1.2180 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6083 -1.8708 1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0580 -0.0981 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7121 1.2044 -0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2365 -0.4034 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5777 0.9803 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5757 2.2389 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1000 0.6311 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7695 1.9523 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6314 -0.0910 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1637 0.8128 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8122 1.2183 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3071 -1.4360 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7104 -2.5518 0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2975 1.2559 -1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9121 2.3535 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8115 -1.4041 -0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4602 -1.0300 -1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9149 -0.0456 1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8116 0.1302 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8691 -2.2700 2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0655 -0.9802 2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3673 -2.6446 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7854 1.4481 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5095 -1.4244 0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7107 1.4666 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6660 1.7272 -0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3046 3.2638 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0264 0.3930 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4996 -0.5996 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5436 -0.8558 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6365 0.3382 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 10 1 0 0 0 0
2 19 1 0 0 0 0
3 15 2 0 0 0 0
4 17 1 0 0 0 0
4 22 1 0 0 0 0
5 17 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
10 16 1 0 0 0 0
10 18 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 16 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
21 24 2 0 0 0 0
21 41 1 0 0 0 0
22 26 1 0 0 0 0
22 42 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 25 1 0 0 0 0
24 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate
4.2 InChl
InChI=1S/C16H22ClN3O5S/c1-3-25-16(22)20-10-8-19(9-11-20)15(21)12-18(2)26(23,24)14-6-4-13(17)5-7-14/h4-7H,3,8-12H2,1-2H3
4.3 InChlKey
GVRRKYYMISVYGI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)N1CCN(CC1)C(=O)CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl
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
