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
-2.7206 -0.5674 0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5941 1.7186 -0.1501 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7018 0.4423 0.0816 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5281 -1.5293 -0.3477 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2765 0.2230 0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5965 0.0204 -0.1455 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3974 1.3860 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1336 -0.7372 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5467 1.1792 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2169 -1.3197 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9327 0.9151 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4564 -0.4563 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0525 0.6243 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1468 -0.4890 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6699 0.3525 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5065 0.1506 -1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6925 -1.9131 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4092 0.2635 1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4293 0.0017 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6104 1.7623 -0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2795 2.2158 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1710 -1.4343 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2342 -1.2579 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6291 1.3096 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1539 2.1218 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3098 -1.3842 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5618 -2.1468 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8862 0.9711 -1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6273 1.6954 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4200 -0.6433 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6422 -0.4767 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4159 -1.5388 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5223 1.4292 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7514 0.2133 1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1909 0.0598 2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5616 -0.0303 -1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9027 -0.2719 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3809 1.2357 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7849 -1.9362 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2814 -2.5318 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3939 -2.3913 0.9590 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-[(3R)-piperidin-3-yl]azetidine-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/t10-/m0/s1
4.3 InChlKey
CGALLHHGALTGRV-JTQLQIEISA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC(C1)C2CCCNC2
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CC(C1)[C@H]2CCCNC2
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
