3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
-1.6256 0.4289 1.4520 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4604 -0.9418 -0.5167 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2263 -2.9683 1.0928 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2641 4.4262 0.4850 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5947 1.0877 -0.6885 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9703 -2.9697 0.4716 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8764 1.8067 1.4649 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0039 3.7029 -1.6608 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9163 -0.8624 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9946 0.6641 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2301 -1.5190 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7387 -1.4158 -0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1964 1.2362 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4298 -0.9433 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4994 0.5750 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4087 -1.1322 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1840 -1.5797 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1830 -1.3848 -0.1428 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3277 -1.9984 -0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4714 0.0866 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6959 -1.8833 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8428 2.1216 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0559 3.4628 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7699 -1.1081 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0673 0.9421 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0908 1.1417 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3732 -1.3730 -1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1860 -2.6012 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8411 -2.5027 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7311 -0.9954 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2567 2.3170 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0576 1.0906 1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3627 -1.2157 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3535 -1.3890 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7111 0.8419 -0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3295 0.9598 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3113 -0.0615 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3964 -1.6408 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3022 -2.6442 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1815 -1.0429 -1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1486 -1.9108 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1142 -3.0552 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3947 -1.5031 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4167 -3.8148 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9893 -2.5954 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1403 4.6370 -2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8290 2.9607 -2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 20 1 0 0 0 0
2 21 2 0 0 0 0
3 6 1 0 0 0 0
3 45 1 0 0 0 0
4 23 2 0 0 0 0
5 20 2 0 0 0 0
5 22 1 0 0 0 0
6 21 1 0 0 0 0
6 44 1 0 0 0 0
7 22 2 0 0 0 0
8 23 1 0 0 0 0
8 46 1 0 0 0 0
8 47 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 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
16 17 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
22 23 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxamide
4.2 InChl
InChI=1S/C15H24N4O4/c16-13(21)14-17-15(23-19-14)11(9-12(20)18-22)8-4-7-10-5-2-1-3-6-10/h10-11,22H,1-9H2,(H2,16,21)(H,18,20)/t11-/m1/s1
4.3 InChlKey
ARJCBSRIPGJMAD-LLVKDONJSA-N
4.4 Canonical SMILES
C1CCC(CC1)CCCC(CC(=O)NO)C2=NC(=NO2)C(=O)N
4.5 lsomeric SMILES
C1CCC(CC1)CCC[C@H](CC(=O)NO)C2=NC(=NO2)C(=O)N
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
