3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 1 0 0 0 0 0999 V2000
-4.7482 0.9601 0.2774 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.5144 0.2054 -0.4790 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2622 0.6684 -0.2819 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4417 -1.4318 0.6019 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2925 1.4652 1.5566 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9513 0.1628 0.1507 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4945 -0.7932 -0.4947 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3985 -0.9309 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6559 0.4074 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5281 -1.9461 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7411 -0.7381 0.2526 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7190 0.2172 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8437 -2.0940 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5092 -2.0440 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7882 -0.5871 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5849 0.9597 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5569 -0.0247 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6054 0.8225 1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9138 2.3921 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8712 2.3289 -0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5811 -1.3073 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5325 0.8624 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2338 1.1123 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4006 -1.6242 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9924 -2.9369 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5574 -0.3504 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2426 1.1765 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6167 -0.1338 -2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7470 -2.5279 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4662 -2.7722 0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5013 -1.8875 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0064 -2.7744 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6700 -2.4894 -0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5871 0.3401 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3389 -0.1463 -1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5611 -1.0229 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5017 1.2996 2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6258 -0.2071 2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7302 1.3068 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1881 3.0954 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8531 2.5047 -1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9161 2.6912 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1022 1.9492 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6752 2.9815 -0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9240 2.8715 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 20 1 0 0 0 0
2 11 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 15 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-(1-methylsulfonyloxyethyl)piperidine-1-carboxylate
4.2 InChl
InChI=1S/C13H25NO5S/c1-10(19-20(5,16)17)11-6-8-14(9-7-11)12(15)18-13(2,3)4/h10-11H,6-9H2,1-5H3
4.3 InChlKey
IRFCMVHKGVYWPT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1CCN(CC1)C(=O)OC(C)(C)C)OS(=O)(=O)C
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
