3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
2.0080 -0.6194 -0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5021 1.0998 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2432 -1.1177 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4649 0.3385 -1.2309 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6527 -0.8069 0.0110 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0291 -0.0428 1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0436 -0.0110 -1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4933 0.3833 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8142 1.1318 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7372 -0.1073 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1149 -2.5363 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0744 0.3369 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9601 1.1884 1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3891 -0.4401 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9550 1.2029 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2135 -1.7521 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4187 0.8557 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8522 -0.6703 2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4621 0.9091 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8362 -0.6096 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1342 -0.5039 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7196 1.0191 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8844 1.3635 -0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2839 2.0915 -0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0160 -0.5202 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3089 -3.0099 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1921 -2.7109 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3179 -2.9921 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9010 1.7193 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7461 0.5650 2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1913 1.9641 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4514 -1.0892 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4559 -1.0981 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2576 0.2266 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8895 1.7487 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1739 1.9657 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7537 0.5867 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 10 2 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-methyl-N-[(3S)-piperidin-3-yl]carbamate
4.2 InChl
InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13(4)9-6-5-7-12-8-9/h9,12H,5-8H2,1-4H3/t9-/m0/s1
4.3 InChlKey
RTXNDTNDOHQMTI-VIFPVBQESA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N(C)C1CCCNC1
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N(C)[C@H]1CCCNC1
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
