3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-0.1208 1.2105 -0.6034 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0063 2.4749 0.0959 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3695 1.1753 -2.0312 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2638 0.8808 2.0934 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3893 0.2515 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7470 0.9381 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4132 -1.1676 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8672 0.1044 0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5348 -1.9989 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8900 -1.3129 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3550 0.2974 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8817 0.2284 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9716 -0.3482 -1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0491 -0.5013 1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1390 -1.0779 -1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6778 -1.1544 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1538 0.2033 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9698 1.1103 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7271 1.9255 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4664 -1.6846 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5471 -1.1435 -1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8322 0.5900 0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7334 0.0613 1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3233 -2.1643 1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5678 -2.9856 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6592 -1.9019 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1672 -1.2778 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5754 -0.3100 -2.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4801 -0.5697 2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6283 -1.5874 -1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5867 -1.7228 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6827 0.8163 3.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4898 1.5140 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 17 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 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-cyclohexylsulfonylaniline
4.2 InChl
InChI=1S/C12H17NO2S/c13-11-8-4-5-9-12(11)16(14,15)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7,13H2
4.3 InChlKey
GZNVBIKSUIFPRX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)S(=O)(=O)C2=CC=CC=C2N
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
