3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
-0.1375 -1.2041 1.1520 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0014 -2.1802 -0.8675 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4867 -0.1022 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4345 0.0830 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8381 -0.6655 1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5908 0.9552 -1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9910 0.2084 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9410 0.4063 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 -0.3149 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1874 -0.8747 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5136 0.9775 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2931 -0.1440 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6193 1.7081 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5090 1.1474 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3510 0.8717 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4884 -0.8897 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5027 0.5619 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8825 -0.7275 2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9772 -1.6836 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5672 1.0189 -2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4649 1.9757 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9472 1.1850 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9463 -0.2499 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7393 1.0904 -1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1303 -0.5520 -1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8446 1.4357 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9952 -0.5679 -1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7891 2.7125 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3702 1.7162 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6580 -2.5652 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2026 -2.7246 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 30 1 0 0 0 0
2 31 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
10 12 2 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 14 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-cyclohexylsulfanylaniline
4.2 InChl
InChI=1S/C12H17NS/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7,13H2
4.3 InChlKey
YVEZTEFQPWUZOE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)SC2=CC=CC=C2N
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
