3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
1.3735 2.3078 -0.0439 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6350 2.6025 -1.4470 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4291 3.3867 0.9335 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4301 1.0619 0.4585 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3754 -1.9278 0.0886 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0577 -0.3178 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9719 -1.8441 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0740 0.2937 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3465 -2.4988 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4440 -0.3700 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3543 -1.8842 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6950 0.3409 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1613 1.0253 1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9826 0.2581 -0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1932 1.5490 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9088 1.6300 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7300 0.8629 -1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4659 -0.2093 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8340 -0.8099 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1129 -1.6706 0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8126 -0.5024 -1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3911 -2.2000 0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0597 -1.0839 -0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4397 -0.1332 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2962 -2.2720 0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5505 -2.1000 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7291 0.1863 -1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1741 1.3704 -0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7112 -2.3858 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2609 -3.5743 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1260 0.0434 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8716 -0.1351 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0619 -2.1210 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3412 -2.3318 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7058 1.0958 2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3811 -0.2715 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5074 2.1528 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1895 0.7845 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6645 1.0084 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2296 -0.0591 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7126 -0.8905 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3671 -1.9273 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6226 0.1688 -1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6656 -2.8787 1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8638 -0.8785 -1.6183 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 15 1 0 0 0 0
4 18 1 0 0 0 0
4 39 1 0 0 0 0
5 22 2 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
14 17 2 0 0 0 0
14 36 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-cyclohexyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
4.2 InChl
InChI=1S/C18H22N2O2S/c21-23(22,20-14-15-10-12-19-13-11-15)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h6-13,16,20H,1-5,14H2
4.3 InChlKey
HRBIOWBGGRSAGZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)C2=CC=C(C=C2)S(=O)(=O)NCC3=CC=NC=C3
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
