3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 1 0 0 0 0 0999 V2000
4.1687 2.6210 -3.1760 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7817 -5.0075 -0.2321 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6009 -0.7884 0.2770 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3051 1.3277 0.0457 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1482 -0.6041 -0.3465 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1129 -3.5400 0.4009 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4760 -6.0276 0.5271 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8607 -4.9383 -1.6771 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1425 1.1393 0.8164 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3104 1.2294 0.5402 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3003 2.6425 1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8894 0.4191 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6208 0.5137 0.8566 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0376 3.3378 0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2056 2.4893 1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8191 1.2721 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1966 0.5277 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4990 -1.6644 0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9274 1.5625 -1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8179 1.6835 1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4321 0.7733 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4355 -3.0297 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0344 2.2643 -1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9250 2.3851 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0198 0.4653 -2.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5468 1.8168 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8680 -0.4986 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0331 2.6757 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9322 -5.0474 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1834 1.3197 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0920 3.2666 0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4801 2.5913 2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9278 -0.5612 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8140 0.2438 2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6867 0.4171 1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0501 4.3138 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1494 3.5199 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1483 2.9847 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1674 2.3838 2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5258 -1.2886 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2004 -1.7553 1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1592 1.2335 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7476 1.4647 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1373 -3.7166 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6844 -2.9469 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7026 2.7052 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9064 0.3070 -2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4129 -0.4358 -2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4498 1.2968 -2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4486 1.4646 -1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8115 2.0747 0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2189 2.7476 -1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8815 -0.7844 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8769 -0.3478 1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2457 -1.3745 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9014 3.2232 -0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4451 -4.2087 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3559 -5.9909 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0090 -4.9842 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 6 1 0 0 0 0
2 7 2 0 0 0 0
2 8 2 0 0 0 0
2 29 1 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
4 17 1 0 0 0 0
4 21 1 0 0 0 0
5 17 2 0 0 0 0
6 22 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
18 22 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
20 24 2 0 0 0 0
20 43 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 28 2 0 0 0 0
24 28 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-(2-methylsulfonyloxyethoxy)methyl]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C20H30ClNO6S/c1-20(2,3)28-19(23)22-10-6-8-16(14-22)18(15-7-5-9-17(21)13-15)26-11-12-27-29(4,24)25/h5,7,9,13,16,18H,6,8,10-12,14H2,1-4H3/t16-,18+/m1/s1
4.3 InChlKey
ZMTJLEIJKMAMOU-AEFFLSMTSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC(C1)C(C2=CC(=CC=C2)Cl)OCCOS(=O)(=O)C
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCC[C@H](C1)[C@H](C2=CC(=CC=C2)Cl)OCCOS(=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
