3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-2.2360 -1.6277 -1.2328 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1710 -1.7374 -1.3996 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5427 -0.8298 1.5185 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0401 1.3514 -1.9488 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4281 -1.3560 0.1114 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7938 -0.5232 0.6342 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5676 -1.2269 -1.4004 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4454 -1.4806 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2987 -2.3318 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3489 -0.2017 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7371 -2.6079 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7829 -0.5401 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8716 -1.1705 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6180 -1.0422 -0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2755 0.2296 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8240 -0.5815 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2168 0.2847 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9583 1.3820 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0979 0.0157 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8414 1.4930 1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5829 2.5902 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5245 2.6458 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2047 1.0086 0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2319 -0.3959 -0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4435 1.5891 1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4705 0.1847 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5764 1.1772 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5152 -0.6763 2.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7816 2.5790 -2.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9005 1.7982 0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5248 -2.0757 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3171 -1.8057 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2199 -3.2847 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1405 0.3526 1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3619 0.4597 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7539 -3.2269 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2628 -3.1593 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3326 0.3832 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7930 -1.1236 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5816 1.6143 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3889 3.5261 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0109 3.5869 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3374 1.3525 1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1850 -1.1709 -1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5128 2.3636 2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3461 -0.1442 -0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6510 -1.6596 3.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1653 -0.0015 3.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4894 -0.3794 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6711 2.9485 -3.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3481 3.3280 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0290 2.3697 -3.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9674 2.1146 1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0546 2.6717 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7165 1.0880 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 14 2 0 0 0 0
3 17 1 0 0 0 0
3 28 1 0 0 0 0
4 18 1 0 0 0 0
4 29 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 13 2 0 0 0 0
6 16 1 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
27 30 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2,6-dimethoxyphenyl)-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
4.2 InChl
InChI=1S/C23H25N3O4/c1-15-7-9-16(10-8-15)21-24-22(30-25-21)17-11-13-26(14-12-17)23(27)20-18(28-2)5-4-6-19(20)29-3/h4-10,17H,11-14H2,1-3H3
4.3 InChlKey
MPMGADZKWJDRRX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2=NOC(=N2)C3CCN(CC3)C(=O)C4=C(C=CC=C4OC)OC
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
