3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
4.8435 -1.9361 0.4509 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.7372 1.3925 1.1755 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2131 2.5483 -0.2746 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9320 0.2546 -0.2686 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4965 -0.6414 0.1063 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2484 1.8213 -0.6810 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9082 -1.6707 2.3971 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1496 1.9787 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1389 -0.9735 -0.1301 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5316 0.7458 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9386 -2.0121 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2685 -0.0309 -0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3794 -1.5442 -0.7663 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7052 -1.6891 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9102 -0.9879 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7364 -2.6008 -1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9440 -2.4603 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0219 0.5395 0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1110 1.7271 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5122 1.5582 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2857 3.2779 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9856 2.0665 -1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0100 -1.3633 1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1491 -0.8339 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1964 0.8526 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0248 -0.1459 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7876 -3.0369 -0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6572 -1.9574 -1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0194 0.4640 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3181 0.3668 -1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0565 -1.9379 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1408 -2.2119 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0166 -1.2774 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4101 -0.3667 -0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3547 -0.7852 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3870 -3.6326 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9883 -2.2301 -2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8828 -2.7511 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8045 -3.0822 0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5354 2.6089 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1327 2.6523 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8792 0.9214 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8813 3.2016 1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3404 3.5555 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7961 4.1207 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9193 1.1424 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6391 2.8864 -2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0436 2.2592 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 18 2 0 0 0 0
3 20 2 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 20 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 40 1 0 0 0 0
7 23 3 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 18 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
19 42 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 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4S)-4-fluoro-1-[2-[(2-methyl-4-oxo-4-pyrrolidin-1-ylbutan-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
4.2 InChl
InChI=1S/C16H25FN4O2/c1-16(2,8-14(22)20-5-3-4-6-20)19-10-15(23)21-11-12(17)7-13(21)9-18/h12-13,19H,3-8,10-11H2,1-2H3/t12-,13-/m0/s1
4.3 InChlKey
VQKSCYBKUIDZEI-STQMWFEESA-N
4.4 Canonical SMILES
CC(C)(CC(=O)N1CCCC1)NCC(=O)N2CC(CC2C#N)F
4.5 lsomeric SMILES
CC(C)(CC(=O)N1CCCC1)NCC(=O)N2C[C@H](C[C@H]2C#N)F
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
