3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
-0.2750 -0.1370 -0.5297 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6738 0.8210 -0.1559 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6100 -1.2980 0.6985 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5912 -0.9644 1.3883 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8747 -0.5323 -0.6452 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4921 -0.4619 -0.5998 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9017 -0.5446 1.6494 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3024 1.1374 -0.2427 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0144 -0.4607 -1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8583 0.8133 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6733 -1.5122 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2954 0.5116 -1.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1119 -1.7790 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0967 -0.4084 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9318 1.0287 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1194 -1.2788 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9293 -0.0014 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3948 2.4452 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7304 0.8698 2.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4602 -0.8767 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3677 -0.2661 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7018 0.2094 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5690 0.3984 1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1352 0.4845 -1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8467 0.8598 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4325 0.9421 -1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9083 -0.8516 -2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4070 1.5348 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8490 1.2944 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6450 -1.1812 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1545 -2.4742 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8875 1.4301 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3264 0.1399 -2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1378 -2.2369 -1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5842 -2.4796 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7403 -2.0545 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2430 -1.6956 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8152 -1.0041 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9549 0.3016 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8572 -0.0956 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3566 2.6811 0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4942 2.5759 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6568 3.1835 0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8291 1.3980 2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5846 1.2882 2.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6418 -0.1641 2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2878 0.2012 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5003 0.3548 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5608 1.0236 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8183 1.1710 -2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 14 2 0 0 0 0
4 7 1 0 0 0 0
4 20 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 20 2 0 0 0 0
6 21 1 0 0 0 0
7 21 2 0 0 0 0
8 25 2 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 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
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 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
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methoxy]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C18H24N4O4/c1-18(2,3)25-17(23)22-10-6-14(7-11-22)24-12-15-20-16(21-26-15)13-4-8-19-9-5-13/h4-5,8-9,14H,6-7,10-12H2,1-3H3
4.3 InChlKey
LHZWKWCEAXQUMX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(CC1)OCC2=NC(=NO2)C3=CC=NC=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
