3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
3.6875 -0.2718 0.4271 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0305 1.6061 -0.7117 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2901 0.5235 -1.6783 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5143 -0.1226 -0.3242 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1210 2.2327 0.4039 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8104 -1.7240 0.3410 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1919 0.6689 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5439 1.1281 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0762 0.2476 1.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9589 1.8481 1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4940 0.1428 -1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0162 -0.6508 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2202 -0.4346 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5359 -0.1040 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9754 1.3083 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8673 0.0798 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4427 -1.1267 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7137 -2.6919 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0922 -0.0951 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0272 -2.4485 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8129 -0.5357 1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3582 1.3825 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5148 -0.9627 -0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0407 2.0914 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3017 1.2979 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5099 -0.2404 2.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4223 1.1572 1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3244 2.7354 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3233 1.5805 2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0337 -0.8137 -1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9499 0.5489 -2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8242 -0.7502 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6488 -1.6630 0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3860 3.2125 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4713 -0.9112 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3366 -3.7067 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7106 -3.2625 -0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5841 -1.5819 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4762 0.0537 2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8991 -0.4301 1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1066 1.7049 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7992 2.0227 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4244 1.6085 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0778 -1.9653 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2407 -0.5633 -1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6056 -1.0733 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
5 34 1 0 0 0 0
6 13 1 0 0 0 0
6 18 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 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 14 2 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
17 20 2 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 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 5-oxospiro[6,7-dihydro-1,6-naphthyridine-8,4'-piperidine]-1'-carboxylate
4.2 InChl
InChI=1S/C17H23N3O3/c1-16(2,3)23-15(22)20-9-6-17(7-10-20)11-19-14(21)12-5-4-8-18-13(12)17/h4-5,8H,6-7,9-11H2,1-3H3,(H,19,21)
4.3 InChlKey
DJFBDYSETMLRIJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CNC(=O)C3=C2N=CC=C3
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
