3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
2.8834 0.5466 -2.7621 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8607 0.3688 1.0380 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5244 1.2050 -0.9350 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0485 -2.1186 0.2591 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2123 -2.8053 1.4365 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3428 -3.5638 -0.3763 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5335 1.0614 -0.5276 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6030 2.1620 0.7830 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1491 -0.3307 0.6886 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6686 2.3800 0.0309 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0689 2.0014 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6860 2.1794 -1.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7578 1.1354 -1.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6215 1.5182 0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6897 0.2484 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7756 1.5450 1.3448 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3601 0.2793 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1483 -0.5778 -1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4991 0.8053 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6867 2.5758 1.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4891 -0.5159 1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2771 -1.3730 -1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9408 -1.1794 -0.1711 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9475 -1.3422 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3702 -0.6988 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8506 -2.6351 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0752 -0.8177 -1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9855 -0.1364 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3952 -0.3741 -1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3055 0.3072 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0105 0.1882 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6858 -2.0384 1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4640 3.4257 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0665 1.5641 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7348 2.8719 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7311 1.8297 -1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9921 3.0951 -1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7068 3.0868 0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4484 0.8238 2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0509 0.9135 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6799 -0.6525 -2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1596 3.1212 2.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5679 2.0979 2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0414 3.3097 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9637 -0.4418 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6306 -2.0151 -1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0938 -0.5680 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4804 -1.1262 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6081 -1.2555 -2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4663 -0.0445 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9444 -0.4673 -2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7860 0.7420 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0386 0.5326 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0823 -1.0350 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0247 -2.3818 2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5416 -2.7210 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1855 -3.7480 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 19 2 0 0 0 0
4 24 1 0 0 0 0
4 32 1 0 0 0 0
5 26 1 0 0 0 0
5 57 1 0 0 0 0
6 26 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 38 1 0 0 0 0
9 19 1 0 0 0 0
9 23 1 0 0 0 0
9 47 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 39 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
18 22 2 0 0 0 0
18 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 24 2 0 0 0 0
21 45 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
23 48 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 31 2 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[[(2S)-2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoyl]amino]-2-phenylacetic acid
4.2 InChl
InChI=1S/C23H25N3O6/c1-14(21(28)25-20(23(30)31)15-6-4-3-5-7-15)24-22(29)16-12-19(27)26(13-16)17-8-10-18(32-2)11-9-17/h3-11,14,16,20H,12-13H2,1-2H3,(H,24,29)(H,25,28)(H,30,31)/t14-,16?,20+/m0/s1
4.3 InChlKey
YOZMAMAVPGOUIC-MEYYYXTJSA-N
4.4 Canonical SMILES
C[C@@H](C(=O)N[C@H](C1=CC=CC=C1)C(=O)O)NC(=O)C2CC(=O)N(C2)C3=CC=C(C=C3)OC
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
