3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-2.4682 -2.0444 0.2377 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8043 -2.0026 1.6559 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6498 -3.2943 -0.4905 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3355 -0.7843 -0.5550 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2890 -0.2797 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1720 -0.8200 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4099 1.2501 -0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6250 -0.3764 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8661 1.6851 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7407 1.1403 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8449 -0.7236 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2638 -1.5284 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1057 -0.3232 0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8065 -1.5359 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0638 -1.9351 -1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2218 -0.7300 1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0692 0.5728 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4497 1.4557 -1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4423 0.9867 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2001 2.7682 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0411 1.0299 -2.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1929 2.2992 1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5718 3.1898 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6801 -0.7019 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1281 -1.9160 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8059 -0.4736 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9910 1.7402 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8295 1.6111 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0530 -0.8474 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2134 -0.7241 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9239 2.7794 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2505 1.3324 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4449 1.6047 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7858 1.4170 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8285 -1.8458 -2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5406 0.3043 1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5022 -2.5565 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7771 -0.4073 1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5218 -0.9246 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9471 0.3164 1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7175 3.4754 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9243 0.7972 -3.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4906 1.8212 -2.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3858 0.1574 -2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4866 2.6290 2.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3786 4.2120 0.9519 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 4 1 0 0 0 0
1 14 1 0 0 0 0
4 17 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
13 16 2 0 0 0 0
13 36 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 2 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-cyclohexyl-N-(2-methylphenyl)benzenesulfonamide
4.2 InChl
InChI=1S/C19H23NO2S/c1-15-7-5-6-10-19(15)20-23(21,22)18-13-11-17(12-14-18)16-8-3-2-4-9-16/h5-7,10-14,16,20H,2-4,8-9H2,1H3
4.3 InChlKey
STLMNZVBCJVQOZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1NS(=O)(=O)C2=CC=C(C=C2)C3CCCCC3
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
