3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-1.2713 1.9710 1.8026 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3820 -3.4941 -0.6992 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5735 1.9729 -0.5241 N 0 0 1 0 0 0 0 0 0 0 0 0
3.4381 -1.6975 0.4316 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2116 0.9514 -0.1908 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3895 1.1285 1.7624 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8149 -2.3066 -1.2744 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5839 -1.5193 -1.2741 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4999 -1.2106 0.0547 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4561 1.0092 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6273 2.6196 0.4069 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3197 3.0522 -1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3480 4.0000 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3987 0.3756 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6261 -0.0725 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2263 4.0615 -1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2653 -0.7047 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5281 -1.1452 1.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6330 1.8061 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5836 -3.0513 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6935 -4.0097 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2847 0.5620 0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2354 -0.3947 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9203 -1.4071 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5537 -0.3446 0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0679 -2.1522 -0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0692 1.5170 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1007 2.7893 1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0749 3.4900 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7958 2.7449 -2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7036 4.1641 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6486 4.7883 0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0719 1.1169 -1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8162 -0.0715 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9486 -0.5596 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0443 0.3295 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6191 5.0667 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6467 3.7597 -2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8903 -1.1798 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9373 -0.2641 0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1512 -0.7146 2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9106 -1.9183 1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8982 -5.0322 0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8957 -3.9531 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6425 -3.7892 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9225 0.4110 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0376 -0.6752 -1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3928 -2.2839 -1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8071 -2.8610 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 19 1 0 0 0 0
2 20 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
4 20 1 0 0 0 0
5 19 2 0 0 0 0
5 22 1 0 0 0 0
6 22 2 0 0 0 0
7 24 2 0 0 0 0
7 26 1 0 0 0 0
8 24 1 0 0 0 0
8 47 1 0 0 0 0
8 48 1 0 0 0 0
9 25 1 0 0 0 0
9 26 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 19 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 16 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 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
20 21 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
25 46 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[(2S)-2-[3-(4-aminopyrimidin-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]piperidin-1-yl]ethanone
4.2 InChl
InChI=1S/C17H23N7O2/c1-11(25)23-7-4-12(5-8-23)24-6-2-3-14(24)17-21-16(22-26-17)13-9-19-10-20-15(13)18/h9-10,12,14H,2-8H2,1H3,(H2,18,19,20)/t14-/m0/s1
4.3 InChlKey
MNGHBOOTAOJRDY-AWEZNQCLSA-N
4.4 Canonical SMILES
CC(=O)N1CCC(CC1)N2CCC[C@H]2C3=NC(=NO3)C4=CN=CN=C4N
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
