3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
2.8334 0.5684 0.1796 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6327 -1.6478 -0.3425 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2501 0.1641 -0.2814 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8293 -0.4990 0.5691 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0361 -0.1309 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0723 1.0609 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3685 -1.3941 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2084 -0.9405 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9750 1.3120 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4976 -0.2883 -0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3428 1.1925 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2477 0.7410 1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0443 -1.6713 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1408 -0.6105 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1884 0.5383 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1898 0.1326 -1.7567 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7646 1.9421 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9685 -0.4694 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2775 -0.3143 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4945 1.9517 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8684 1.3165 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1809 -1.2754 -1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0008 -2.2796 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3475 -1.3345 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9386 -1.7645 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5173 2.2715 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0814 1.2524 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3735 -0.7242 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6219 -0.4138 -1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3872 1.7853 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1388 1.5443 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9349 1.5838 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0858 0.5932 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2166 -1.9087 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4466 -2.5375 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0471 -0.9359 -1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4059 0.6621 -2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1526 0.3804 -2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7194 2.2547 0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1776 2.6742 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8056 1.9999 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7400 -0.3485 1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7828 -1.5165 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 -0.3224 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 14 2 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-pyrrolidin-1-ylpiperidine-1-carboxylate
4.2 InChl
InChI=1S/C14H26N2O2/c1-14(2,3)18-13(17)16-10-6-12(7-11-16)15-8-4-5-9-15/h12H,4-11H2,1-3H3
4.3 InChlKey
KJJXFFZNVKNQAC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(CC1)N2CCCC2
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
