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
4.2607 0.2942 -0.5189 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8895 -1.0496 1.2923 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3028 0.5314 0.6717 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8139 0.7548 -0.2507 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5786 -2.2226 0.1733 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5156 1.0798 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0228 -0.0866 1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4987 1.3897 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3747 0.1939 1.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8883 1.6431 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7982 0.4927 0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5167 -0.1492 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5222 -0.3535 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1459 0.1506 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2722 -1.8425 -0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1751 0.2818 -1.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3848 -0.1352 0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4839 -1.1668 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0428 1.1834 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7393 -1.4565 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2982 0.8935 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6463 -0.4263 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6147 1.9761 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0010 -1.0132 0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6565 -0.2613 2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1798 2.2664 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5543 0.5453 -1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3532 1.0457 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7343 -0.6744 2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6018 1.8074 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8841 2.5483 0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1252 1.5324 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9088 1.3836 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5257 -0.3069 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0595 -2.4180 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1582 -2.3127 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4323 -1.9961 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3104 1.3595 -1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5356 0.1681 -2.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1511 -0.1631 -2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3341 0.9077 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4343 -0.3665 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1191 -0.7601 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7836 2.2161 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0238 -2.4806 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0044 1.6956 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6238 -0.6518 -1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6178 -2.0440 0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8533 -3.1699 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 12 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 32 1 0 0 0 0
5 18 1 0 0 0 0
5 48 1 0 0 0 0
5 49 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 19 2 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
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
21 22 2 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-[(2-aminophenyl)methylamino]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-10-8-14(9-11-20)19-12-13-6-4-5-7-15(13)18/h4-7,14,19H,8-12,18H2,1-3H3
4.3 InChlKey
UNFNKTIJBMXYGB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(CC1)NCC2=CC=CC=C2N
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
