3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 0 0 0 0 0 0999 V2000
3.4825 -0.5973 -0.1668 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3329 1.5874 0.4879 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6044 0.0007 0.0521 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5358 0.5653 -0.5744 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4785 -0.3062 0.1171 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3422 0.2979 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6586 1.4979 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4242 -0.9311 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2614 -1.1611 -0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4963 1.1665 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7058 1.7697 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9376 -0.6173 -1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5867 -1.4718 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8222 0.8554 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8271 0.5988 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7417 -0.6030 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8150 -0.6457 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6665 0.3838 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3510 -2.0561 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7621 -0.3338 1.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5307 0.5529 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2322 2.4227 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5299 1.3114 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2818 -1.2680 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8269 -1.7708 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4374 -1.0005 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6664 -2.0718 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0774 2.0122 0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6893 1.4972 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5918 2.0784 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2045 2.5871 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5899 -1.4903 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8322 -0.3963 -2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0632 -2.3142 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3912 -1.7905 1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6422 0.6837 1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4728 1.7346 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6001 -0.8544 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4210 0.2544 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2494 -1.4420 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4833 0.3386 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5049 1.4190 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7327 0.1896 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3437 -2.3003 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7143 -2.8005 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3730 -2.1727 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6476 0.7259 2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9361 -0.8679 2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6936 -0.6454 2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 15 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
10 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
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 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 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate
4.2 InChl
InChI=1S/C15H29N3O2/c1-15(2,3)20-14(19)18-7-5-13(6-8-18)17-11-9-16(4)10-12-17/h13H,5-12H2,1-4H3
4.3 InChlKey
PUGUVPMTGGMMAB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(CC1)N2CCN(CC2)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
