3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 0 0 0 0 0 0999 V2000
-7.9173 1.2858 0.5708 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.9735 0.7189 -0.2672 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2356 -1.3815 0.5951 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2395 -0.7881 -0.4371 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6460 -1.0034 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7262 -2.0000 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9437 0.3552 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9711 -0.8513 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6285 -2.1068 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4156 0.2061 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9031 0.1157 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2728 0.2498 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5416 -0.5506 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3016 1.0424 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1867 1.2375 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3723 0.8958 1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2791 0.0887 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5796 2.4859 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8515 -1.3973 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5729 -1.6746 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1966 -2.9894 0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5320 1.0483 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8073 0.8139 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4575 -1.8310 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7974 -0.4937 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5123 -2.5367 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2861 -2.7722 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9129 1.1790 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2915 -0.1411 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0410 -0.2119 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4680 1.1197 -0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7498 -0.7383 0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1333 0.5596 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7889 2.2554 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3794 0.9466 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4987 1.3535 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2678 1.3939 2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4311 -0.1353 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0319 -0.0316 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3016 0.4803 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3235 -0.9118 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8488 3.1666 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4826 2.6039 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5830 2.8094 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 13 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 13 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 19 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 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
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-(4-bromobutyl)piperidine-1-carboxylate
4.2 InChl
InChI=1S/C14H26BrNO2/c1-14(2,3)18-13(17)16-10-7-12(8-11-16)6-4-5-9-15/h12H,4-11H2,1-3H3
4.3 InChlKey
VRSNDRCACPSZIP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(CC1)CCCCBr
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
