3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
-2.3932 0.4559 -0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4979 -1.6477 -0.0546 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1262 0.2015 -0.3702 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4583 1.3781 -0.0675 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2727 -0.0613 0.1632 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0764 -0.5850 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5491 -0.8023 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0400 1.6524 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2567 2.1274 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7553 -0.2662 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3531 -0.4304 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6889 -0.1129 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0221 -1.0215 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6891 1.0383 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6592 -0.8916 1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0230 -1.0346 -1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0856 -0.2234 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2647 -0.5164 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8990 -1.6409 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4274 -1.8723 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7298 -0.7112 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1588 1.8789 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8514 2.1808 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0770 2.0183 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4251 3.1933 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6569 1.5370 -1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5860 -0.3573 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9220 0.7950 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9266 -2.0866 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8756 -0.6267 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2416 -0.9224 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7102 0.6812 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4240 1.7272 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6766 1.6281 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6798 -1.0875 1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1404 -0.3241 2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1792 -1.8716 1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0950 -1.2653 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5151 -2.0021 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7728 -0.5594 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 11 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 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
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3R)-3-propylpiperazine-1-carboxylate
4.2 InChl
InChI=1S/C12H24N2O2/c1-5-6-10-9-14(8-7-13-10)11(15)16-12(2,3)4/h10,13H,5-9H2,1-4H3/t10-/m1/s1
4.3 InChlKey
UTQYTJHYWCCQIJ-SNVBAGLBSA-N
4.4 Canonical SMILES
CCCC1CN(CCN1)C(=O)OC(C)(C)C
4.5 lsomeric SMILES
CCC[C@@H]1CN(CCN1)C(=O)OC(C)(C)C
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
