3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
2.3726 0.4923 -0.1758 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6779 -1.4239 0.8599 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2685 0.4199 0.7553 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4208 1.3415 0.4899 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1619 -0.0487 0.8907 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7882 -0.1871 1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3253 -1.0266 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7170 -0.9753 -0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 1.7977 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3561 1.9093 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8395 -1.2576 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9334 0.3946 -1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4593 -0.2661 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6242 -0.1391 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3562 -1.3757 -1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4802 0.8687 -1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2951 -0.5241 0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9004 -0.3122 1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7864 0.3375 2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5616 -1.2382 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5579 -0.8619 -1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1581 -2.0469 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5025 1.9080 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7472 -1.7418 -1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7844 2.1611 -0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0443 2.4214 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5829 2.9627 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3045 1.4166 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7948 -1.3600 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6558 -2.1937 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9616 -0.4559 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0842 0.7149 -2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7647 0.2956 -2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2686 1.1791 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6256 -1.1572 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2807 -1.7115 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9861 -2.2427 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6327 1.7774 -0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9790 1.1828 -2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4606 0.4571 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8780 -1.4113 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3559 -0.7493 0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2342 0.2960 1.5737 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 6 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 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 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
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3-(2-methylpropyl)piperazine-1-carboxylate
4.2 InChl
InChI=1S/C13H26N2O2/c1-10(2)8-11-9-15(7-6-14-11)12(16)17-13(3,4)5/h10-11,14H,6-9H2,1-5H3
4.3 InChlKey
LSZJZDBPJNYEIE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC1CN(CCN1)C(=O)OC(C)(C)C
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
