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
-0.2810 0.1254 1.3863 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0744 -1.1400 2.0623 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 1.3111 2.1338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9501 -2.6688 -1.0345 O 0 5 0 0 0 0 0 0 0 0 0 0
0.2858 -2.1180 0.2867 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3304 -1.8274 -0.3423 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.5026 -0.1087 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8497 -0.4775 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6117 1.1397 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9347 -0.6285 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6979 0.9865 -1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0424 0.6169 -1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1929 0.4818 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8298 -0.4974 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6966 1.7743 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9928 -0.1787 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8595 2.0929 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5077 1.1164 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2359 -0.9175 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1579 0.2909 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7637 -1.4147 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6665 1.3487 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8377 2.0206 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8988 -0.8242 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7106 -1.4986 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4013 0.2114 -2.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7971 1.9211 -2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7802 0.4483 -1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4080 1.4563 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2144 2.5573 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5281 -0.9098 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2601 3.1016 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4131 1.3652 -1.4600 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 7 1 0 0 0 0
1 13 1 0 0 0 0
4 6 1 0 0 0 0
5 6 2 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 18 2 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
M CHG 2 4 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
1-cyclohexylsulfonyl-2-nitrobenzene
4.2 InChl
InChI=1S/C12H15NO4S/c14-13(15)11-8-4-5-9-12(11)18(16,17)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2
4.3 InChlKey
YVPHZYRYGLEPOE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-]
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
