3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
-2.1200 1.8568 -0.0376 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1472 0.2707 -0.4117 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6691 0.2470 0.4324 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1880 -1.6100 -0.7947 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7469 2.2958 0.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1241 2.1331 0.9697 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1625 -1.4942 0.3405 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1527 -0.6798 0.6524 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6697 -2.0283 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7479 -0.7832 1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6567 -2.7258 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2887 -2.8144 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 -1.0010 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9258 0.8241 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9729 0.9450 -1.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0469 -0.0806 0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0103 2.2027 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7274 2.4421 -1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8466 -0.3339 1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8837 -2.6789 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6060 -1.8888 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7841 -1.3761 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3480 0.1951 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5683 -2.1643 -1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0144 -3.7293 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4326 -3.2609 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3342 -3.4564 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1851 0.0108 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0247 1.3302 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7671 1.6378 -1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0051 0.4527 0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2061 -0.9870 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8563 -0.3966 1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9192 2.1235 1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1851 2.8419 0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9536 2.7071 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7198 2.0219 -1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7859 3.5315 -1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0335 2.1379 -2.3849 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 18 1 0 0 0 0
2 8 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 13 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 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
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate
4.2 InChl
InChI=1S/C11H21NO5S/c1-11(2,3)16-10(13)12-7-5-6-9(8-12)17-18(4,14)15/h9H,5-8H2,1-4H3/t9-/m0/s1
4.3 InChlKey
WLAZHMYDLUILKR-VIFPVBQESA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC(C1)OS(=O)(=O)C
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCC[C@@H](C1)OS(=O)(=O)C
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
