3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
2.2854 -1.5885 -1.3826 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4287 0.3725 2.3444 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1415 1.8806 -0.4638 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2284 2.1274 0.4730 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4528 -1.0251 0.6786 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7041 -0.4643 0.5766 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0187 -1.6994 -0.5163 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0920 -3.2114 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4761 -1.2598 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5525 -0.2933 1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8196 -1.1007 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0936 -3.8396 -1.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9287 -3.7871 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9881 0.1199 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6876 -0.0401 0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2012 1.4817 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8164 1.2017 1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3650 -0.2968 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6231 2.1869 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1716 0.6882 -1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3006 1.9301 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2683 3.1642 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0139 3.4529 -1.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4988 -1.2684 -1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0911 -3.5023 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8135 -0.9723 2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2357 -2.0954 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0644 -4.9227 -1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6316 -3.4323 -2.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0970 -3.6732 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7451 -4.8600 0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8437 -3.3281 1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9627 -3.6914 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0511 0.2297 1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7793 -0.5428 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2950 1.4157 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2718 -1.2602 -1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7235 3.1539 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6989 0.4884 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9285 2.6971 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4014 3.9309 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1380 3.1631 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8577 2.6842 -2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1327 3.4373 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0761 4.4294 -2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 10 2 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 16 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 25 1 0 0 0 0
11 15 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 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
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
21 40 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
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[(4R)-3-benzyl-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]acetate
4.2 InChl
InChI=1S/C17H22N2O4/c1-4-23-14(20)11-19-16(21)15(12(2)3)18(17(19)22)10-13-8-6-5-7-9-13/h5-9,12,15H,4,10-11H2,1-3H3/t15-/m1/s1
4.3 InChlKey
YRXJDDBNZSCNIS-OAHLLOKOSA-N
4.4 Canonical SMILES
CCOC(=O)CN1C(=O)[C@H](N(C1=O)CC2=CC=CC=C2)C(C)C
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
