3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-2.7037 0.5650 0.0559 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5732 -1.7149 -0.1931 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6886 -0.4494 0.1393 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4780 1.5368 -0.3675 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2740 -0.2467 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5677 -0.0193 -0.1047 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1428 0.7235 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4089 -1.3938 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5367 -1.1794 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2001 1.3152 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8891 -0.8956 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4314 0.4664 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0352 -0.6256 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1259 0.4923 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6870 -0.3936 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4410 -0.0939 -1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6740 1.9129 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4345 -0.3140 1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3497 0.0222 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2528 1.2915 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1808 1.3808 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2706 -2.2321 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6381 -1.7609 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1294 -2.1166 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6744 -1.3302 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5287 2.1424 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3409 1.3562 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6022 -1.6811 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7851 -0.9254 -1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6751 0.4600 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3637 0.6661 -0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8697 2.4277 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7694 -0.2459 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2288 -0.1499 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5516 -1.4661 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4916 0.0834 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2967 -1.1742 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8210 0.3713 -2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7635 1.9402 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4082 2.3532 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2353 2.5624 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 13 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 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 30 1 0 0 0 0
12 31 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 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 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
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3-piperidin-3-ylazetidine-1-carboxylate
4.2 InChl
InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-8-11(9-15)10-5-4-6-14-7-10/h10-11,14H,4-9H2,1-3H3
4.3 InChlKey
CGALLHHGALTGRV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC(C1)C2CCCNC2
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
