3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
0.3238 1.2829 -1.4643 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4747 1.7243 -1.5121 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9077 0.1139 1.4236 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5070 2.1084 1.0928 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7475 1.1657 0.3566 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0605 -0.7241 -0.5779 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3580 0.1232 0.6229 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6580 3.9535 -0.9729 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1561 -3.8395 -0.0352 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4130 -5.1631 0.3413 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1818 2.5559 0.3183 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8494 2.7905 1.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3243 0.4648 1.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3846 1.4109 2.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3278 -0.7452 -0.2171 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7880 0.6611 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4223 -0.3509 -0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1559 2.6836 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1469 -1.7452 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5749 0.6281 -1.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0693 -0.2941 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0483 1.9200 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7558 1.4374 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0578 -3.1377 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0056 -3.9752 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7198 -5.0491 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3303 3.2215 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6383 3.5477 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0927 3.0922 2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7355 -0.5036 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5316 0.3119 2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5432 1.2927 3.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3405 1.2333 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3781 -0.9619 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6658 -1.3804 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8139 -1.7772 -2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2019 -1.4425 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3615 0.2723 -2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6733 0.7873 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3104 -1.0082 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7274 2.4836 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2032 2.5486 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6690 -0.4252 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3323 4.1601 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3682 4.7309 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1168 -3.5247 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0525 -3.7873 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3996 -5.7952 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 18 2 0 0 0 0
3 21 2 0 0 0 0
4 23 2 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 15 1 0 0 0 0
6 21 1 0 0 0 0
6 40 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
7 43 1 0 0 0 0
8 18 1 0 0 0 0
8 44 1 0 0 0 0
8 45 1 0 0 0 0
9 24 1 0 0 0 0
9 26 1 0 0 0 0
9 46 1 0 0 0 0
10 25 1 0 0 0 0
10 26 2 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
19 24 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
24 25 2 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1
4.3 InChlKey
XNSAINXGIQZQOO-SRVKXCTJSA-N
4.4 Canonical SMILES
C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N
4.5 lsomeric SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)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
