3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-2.6806 1.0353 0.1097 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2994 -0.5763 0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0870 -1.1675 0.4309 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6344 -1.2394 0.0061 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0926 1.0619 0.3278 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2395 -1.5524 -0.2944 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0046 -3.0646 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6873 -0.7816 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4706 -3.4015 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3675 -2.5991 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1200 -0.2602 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9972 0.0646 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6802 2.0286 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4309 0.4137 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3284 1.7289 -1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9824 3.3867 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7146 1.9790 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7963 0.8297 1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3947 0.3213 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1280 1.1393 1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6998 0.6537 -0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0039 -1.2762 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6141 -3.6045 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3091 -3.4209 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5733 0.2977 0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4579 -1.0144 1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6352 -4.4736 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7376 -3.1776 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1900 -2.8894 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4186 -2.8059 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2369 -1.9454 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8393 0.0912 -1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3772 0.8655 -0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5697 1.4854 -2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0466 0.9054 -1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8873 2.6021 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4764 3.5829 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2056 3.4076 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6856 4.2032 -0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3177 2.8949 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2279 1.8946 1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4323 1.1584 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0700 0.9132 1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1468 -0.0013 -2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4645 1.4687 2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4892 0.5979 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 11 2 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 31 1 0 0 0 0
5 20 2 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 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 2 0 0 0 0
14 19 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
19 21 2 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3-(pyridin-4-ylmethylamino)piperidine-1-carboxylate
4.2 InChl
InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-10-4-5-14(12-19)18-11-13-6-8-17-9-7-13/h6-9,14,18H,4-5,10-12H2,1-3H3
4.3 InChlKey
LBUYCRLVNHYWHB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC(C1)NCC2=CC=NC=C2
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
