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
-0.2838 0.7700 1.0734 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4053 0.6559 2.5106 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0013 2.0429 0.4463 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5979 1.6901 -1.8233 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8129 2.2741 0.0068 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6744 0.0866 0.3401 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6226 -0.0194 -1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9795 0.6299 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7369 -0.9399 -1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1126 -0.2822 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1036 -0.4595 -1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9417 -0.3833 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0202 0.0290 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7954 -1.7124 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9722 -0.9065 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7475 -2.6479 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8358 -2.2449 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1965 1.4176 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6726 -0.4370 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7330 0.9775 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1206 1.6460 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9865 0.6728 1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5603 -1.9570 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7261 -0.9895 -2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0752 0.1326 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0087 -1.2641 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3485 0.4942 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8759 -1.1784 -1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0456 -2.0419 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8250 -0.6052 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6415 -3.6901 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5770 -2.9734 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7200 2.6270 -2.0874 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 12 1 0 0 0 0
4 18 1 0 0 0 0
4 33 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
16 17 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-piperidin-1-ylsulfonylbenzoic acid
4.2 InChl
InChI=1S/C12H15NO4S/c14-12(15)10-6-2-3-7-11(10)18(16,17)13-8-4-1-5-9-13/h2-3,6-7H,1,4-5,8-9H2,(H,14,15)
4.3 InChlKey
XINZZICRQFQURD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)S(=O)(=O)C2=CC=CC=C2C(=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
