3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-0.9241 -2.0262 0.1277 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1585 -2.6228 -1.1734 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8633 -2.8603 1.3128 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8238 1.1389 1.0830 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7339 1.4819 -1.1622 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0502 -0.7852 0.3928 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1903 0.3101 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6105 0.3043 -1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8421 1.6472 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6568 0.7691 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8976 2.1049 1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2935 2.1209 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5974 -1.1295 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0412 -0.6568 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3170 -0.9176 1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2423 0.0497 -1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5182 -0.2110 1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9807 0.2725 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2325 1.0099 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5130 0.1416 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8733 -0.6984 -1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6462 0.9715 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7503 2.4115 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8681 1.5897 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7568 0.0244 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6346 0.8380 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6457 3.1097 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8896 1.4497 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3410 2.8935 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0300 2.3922 1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4662 -0.6478 1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4887 -0.8268 -2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9696 -1.2787 2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5864 0.4166 -2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0602 -0.0583 2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6667 1.6380 1.0289 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 19 1 0 0 0 0
4 36 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 9 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 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 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 32 1 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(cyclohexylsulfamoyl)benzoic acid
4.2 InChl
InChI=1S/C13H17NO4S/c15-13(16)10-6-8-12(9-7-10)19(17,18)14-11-4-2-1-3-5-11/h6-9,11,14H,1-5H2,(H,15,16)
4.3 InChlKey
XGOXPTXOQXHIDL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)NS(=O)(=O)C2=CC=C(C=C2)C(=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
