3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
1.4127 1.7094 -0.0402 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5739 2.3900 -1.3066 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6049 2.4071 1.2126 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5578 -0.9831 1.1406 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.5816 -0.9976 -1.0545 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3791 0.2936 -0.0408 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0151 -0.7405 0.0354 N 0 3 0 0 0 0 0 0 0 0 0 0
2.4274 -0.4452 1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1681 -0.6212 -1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5680 -1.4572 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3043 -1.6365 -1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4317 -2.4118 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1957 0.9827 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8010 0.7117 1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8272 0.6956 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0722 0.1379 1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0986 0.1218 -1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7209 -0.1570 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4810 -0.9663 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6057 0.2484 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1562 -0.0514 -2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2202 -1.1594 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5841 -2.0271 2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5262 -0.9273 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2486 -1.1165 -1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1336 -2.3332 -2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5476 -3.0458 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3015 -3.0765 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3118 0.9307 2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3604 0.9033 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5261 -0.0663 2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5737 -0.0948 -2.1528 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 6 1 0 0 0 0
1 13 1 0 0 0 0
4 7 1 0 0 0 0
5 7 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
M CHG 2 4 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
1-(4-nitrophenyl)sulfonylpiperidine
4.2 InChl
InChI=1S/C11H14N2O4S/c14-13(15)10-4-6-11(7-5-10)18(16,17)12-8-2-1-3-9-12/h4-7H,1-3,8-9H2
4.3 InChlKey
XDPAFNJUKBYWBZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)S(=O)(=O)C2=CC=C(C=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
