3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-2.0379 -0.7271 -1.7242 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2550 -1.3195 -0.6142 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6167 -2.5446 2.3076 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1954 -0.8144 1.1348 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2068 -2.7915 0.2292 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3994 -0.2061 -2.9178 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9906 -1.8163 -1.8226 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3320 -1.2740 -2.0686 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0076 -2.3283 0.1185 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7552 0.5467 -0.8635 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6241 3.6343 0.9809 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9391 1.7272 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9044 1.8564 1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5064 2.9889 -1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2202 2.3829 1.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7979 3.4635 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7683 -1.2519 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0793 -1.8078 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5646 -1.1013 -0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5865 -1.5068 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0574 -2.2133 1.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2755 -2.0628 1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4961 -1.9847 1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8192 0.2724 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3961 0.4177 1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6853 1.3798 -0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8393 1.6704 1.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1286 2.6325 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7057 2.7779 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9148 1.5929 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1074 2.5648 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6381 0.9121 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6876 2.8212 -2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7589 3.7899 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0895 2.5642 2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0154 1.6350 1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6154 2.7608 -0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0917 4.4246 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6689 0.4265 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5023 3.9526 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8169 -0.6625 -1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2760 -2.6470 2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0539 -2.3783 1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5035 -0.4303 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2308 1.2927 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2870 1.7841 2.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0223 3.4953 -1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0497 3.7535 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 8 2 0 0 0 0
2 9 2 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 23 1 0 0 0 0
4 23 1 0 0 0 0
5 23 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
19 20 2 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 29 2 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(benzenesulfonyl)-N-piperidin-4-yl-2-(trifluoromethyl)benzenesulfonamide
4.2 InChl
InChI=1S/C18H19F3N2O4S2/c19-18(20,21)16-7-6-15(28(24,25)14-4-2-1-3-5-14)12-17(16)29(26,27)23-13-8-10-22-11-9-13/h1-7,12-13,22-23H,8-11H2
4.3 InChlKey
ITBGJNVZJBVPLJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNCCC1NS(=O)(=O)C2=C(C=CC(=C2)S(=O)(=O)C3=CC=CC=C3)C(F)(F)F
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
