3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
3.6285 -0.0085 -1.2370 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3360 -0.1927 -1.6898 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3678 -1.0242 0.3675 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7874 0.0070 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3601 1.2640 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7897 -1.1489 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7033 1.6578 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1320 -0.7496 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6992 0.5026 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5176 -0.3972 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6543 -1.5303 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7442 -0.5135 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1422 0.0884 1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2125 1.0000 1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5759 1.0451 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5645 0.2505 1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4992 1.1049 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6533 2.0968 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3886 -2.0135 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9438 -1.4811 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1151 2.5178 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5531 1.9756 1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0065 -0.5692 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8440 -1.5761 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6266 0.7981 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9582 0.2789 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1170 -1.1392 1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5763 -1.8710 -1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8719 -2.4082 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7013 -0.1033 2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6918 1.5924 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3525 1.6463 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 10 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 27 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
14 15 2 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(thiophen-2-ylmethyl)cyclohexanecarboxamide
4.2 InChl
InChI=1S/C12H17NOS/c14-12(10-5-2-1-3-6-10)13-9-11-7-4-8-15-11/h4,7-8,10H,1-3,5-6,9H2,(H,13,14)
4.3 InChlKey
QTYJPNRSYXQPSF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)C(=O)NCC2=CC=CS2
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
