3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-2.2771 -3.9463 0.6581 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8031 -1.3935 1.4432 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4664 2.5982 1.6336 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5040 3.1202 2.0703 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5210 3.5050 -0.2869 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6266 -1.7053 0.3448 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1767 0.4867 0.1213 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6680 4.0098 -0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5404 3.1236 -1.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7421 4.2195 -2.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6302 -0.9917 -0.4212 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2455 -1.9830 -1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4954 -3.3501 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5928 -3.0821 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3042 1.0187 0.8450 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4944 2.8504 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5204 -0.6792 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5226 -1.0263 1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8468 2.3674 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5283 1.1499 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8273 -0.6706 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2366 -0.1622 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9740 0.5588 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8930 -1.5697 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2596 -0.5648 0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8679 -0.9725 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1864 0.8892 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1054 -1.2395 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2521 -0.0100 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9143 -1.7776 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5225 -2.1852 -1.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5457 -2.5878 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1702 4.7527 -0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2239 2.1045 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6128 3.2573 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2774 5.0891 -2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1095 3.9331 -3.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4049 3.6351 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0663 -0.0832 -0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7826 -1.8771 -1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9148 -1.8624 -2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3889 -3.7134 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8144 -4.0872 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5157 0.3915 1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0277 -0.1356 1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7128 -1.6921 2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8709 0.9777 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2466 1.8555 0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2509 1.5941 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1526 1.2685 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7936 -2.5304 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5541 0.0566 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0748 -0.6686 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3006 1.8471 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9354 -1.9394 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1962 0.2473 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7104 -2.0914 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2354 -2.8159 -2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0551 -3.5322 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 17 2 0 0 0 0
3 16 2 0 0 0 0
4 19 2 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
5 38 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
23 50 1 0 0 0 0
24 28 2 0 0 0 0
24 51 1 0 0 0 0
25 30 1 0 0 0 0
25 52 1 0 0 0 0
26 31 2 0 0 0 0
26 53 1 0 0 0 0
27 29 2 0 0 0 0
27 54 1 0 0 0 0
28 29 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
30 32 2 0 0 0 0
30 57 1 0 0 0 0
31 32 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-1-benzyl-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C25H27N3O4/c29-22-14-13-21(28(22)16-18-9-5-2-6-10-18)24(31)27-20(15-17-7-3-1-4-8-17)23(30)25(32)26-19-11-12-19/h1-10,19-21H,11-16H2,(H,26,32)(H,27,31)/t20-,21+/m0/s1
4.3 InChlKey
MMLDHJRGTZHNHV-LEWJYISDSA-N
4.4 Canonical SMILES
C1CC1NC(=O)C(=O)C(CC2=CC=CC=C2)NC(=O)C3CCC(=O)N3CC4=CC=CC=C4
4.5 lsomeric SMILES
C1CC(=O)N([C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)C(=O)NC3CC3)CC4=CC=CC=C4
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
