3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 0 0 0 0 0 0999 V2000
3.9501 -0.5371 0.4256 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9809 0.4525 -1.6344 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9709 1.7296 1.6144 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9890 0.3010 -0.4460 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5708 0.9378 -0.0557 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4532 -1.8737 0.6022 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4228 1.7425 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4545 1.0425 1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3928 2.1077 -0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2532 -0.1210 0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1795 0.9161 -1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3596 0.1004 -0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3569 -0.7807 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7634 1.0026 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0717 0.5609 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5992 -1.6706 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8071 -1.4854 1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8398 0.0918 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6649 -1.2920 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0437 0.6463 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6940 -2.1212 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0729 -0.1830 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8981 -1.5668 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8011 2.6727 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1619 1.7773 1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1515 0.6832 2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2597 2.5076 -1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1015 2.9024 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5863 -0.9357 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9265 -0.5218 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8121 1.2432 -2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5071 0.1440 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4835 0.2712 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1432 0.4482 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6729 1.3018 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0111 0.9982 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6061 -2.1035 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8800 -2.4974 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5374 -1.1553 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8790 -1.7076 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5905 -0.8688 2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2598 -2.4250 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1922 1.7231 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5712 -3.2012 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0102 0.2487 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6994 -2.2124 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7075 -1.2979 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3470 -2.8796 0.5923 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 14 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 19 1 0 0 0 0
6 47 1 0 0 0 0
6 48 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 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
11 31 1 0 0 0 0
11 32 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
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 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
22 23 2 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-[(2-aminobenzoyl)amino]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-10-8-12(9-11-20)19-15(21)13-6-4-5-7-14(13)18/h4-7,12H,8-11,18H2,1-3H3,(H,19,21)
4.3 InChlKey
ONNHWRRTROXKKH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(CC1)NC(=O)C2=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
