3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
2.0559 -3.7220 -1.4324 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5850 -4.3844 -1.0383 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5195 1.4375 1.9988 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3872 2.0241 0.0413 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6392 -1.6365 -1.3034 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3501 0.0096 0.5942 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9842 -2.4489 0.2166 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8004 -0.9228 0.5894 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4571 -0.5807 0.7676 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3418 0.6527 -1.3839 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4370 1.1903 -2.0341 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3375 -0.3726 1.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4367 -1.2821 0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5505 0.8386 2.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9417 -1.1434 2.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2011 -3.3313 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6025 -1.7567 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3943 -2.7549 0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2161 -2.9093 -0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3718 0.8963 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9995 -1.3286 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3523 1.1673 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7981 -0.0460 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8906 1.3261 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1889 1.4751 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6782 2.4522 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0172 1.9842 -1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2749 2.7502 -1.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7642 3.7271 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0625 3.8762 -0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2203 2.8129 -1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2989 0.5438 2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1586 1.4315 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1582 1.5186 2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3218 -1.9920 3.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9689 -1.4846 2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0170 -0.4953 3.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2633 -0.2834 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4849 -3.2631 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7050 -3.5077 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1323 -1.9705 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8275 -0.3773 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4910 -0.7307 0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0849 -0.0230 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5353 -4.4881 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3593 0.6071 -1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4431 2.3491 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5076 2.8663 -2.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5983 4.6039 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1294 4.8690 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9823 2.5167 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9819 3.8688 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6457 2.7062 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 45 1 0 0 0 0
2 16 2 0 0 0 0
3 20 2 0 0 0 0
4 22 1 0 0 0 0
4 27 1 0 0 0 0
5 21 2 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
6 38 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
8 13 2 0 0 0 0
8 17 1 0 0 0 0
9 21 1 0 0 0 0
9 23 1 0 0 0 0
9 42 1 0 0 0 0
10 11 1 0 0 0 0
10 22 2 0 0 0 0
11 27 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
20 22 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
25 46 1 0 0 0 0
26 29 2 0 0 0 0
26 47 1 0 0 0 0
27 31 1 0 0 0 0
28 30 2 0 0 0 0
28 48 1 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[4-(benzylcarbamoyl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
4.2 InChl
InChI=1S/C20H22N6O5/c1-11-24-25-17(31-11)16(29)23-20(2,3)19-22-13(14(27)18(30)26(19)4)15(28)21-10-12-8-6-5-7-9-12/h5-9,27H,10H2,1-4H3,(H,21,28)(H,23,29)
4.3 InChlKey
COAAUZDDPLHEFT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCC3=CC=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
