3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
-1.4922 0.7074 -1.6517 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9074 -2.9678 -0.8076 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5871 -2.6732 1.0146 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4059 1.6313 1.4682 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1661 1.7955 -0.7819 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4151 1.6569 -0.1329 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3669 -0.3335 0.1010 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3759 0.8928 0.5568 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0960 -0.2796 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5338 -0.1959 0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4591 0.7053 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3779 0.4318 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7042 -0.9158 -0.6675 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9066 0.0244 -0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6114 0.4170 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0455 -2.2513 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7827 1.3548 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8638 1.5210 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6724 -1.2541 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0771 -0.1963 2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9469 -1.1810 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1665 0.2584 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1762 0.1350 -1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4107 1.2070 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0569 2.1541 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3048 -1.1314 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3552 -0.4662 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6452 -0.4415 -1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5797 0.9412 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9001 0.9154 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9891 -0.4834 0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1152 -3.8392 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1768 2.2247 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 16 1 0 0 0 0
2 32 1 0 0 0 0
3 16 2 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
5 17 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanedioic acid
4.2 InChl
InChI=1S/C10H16N2O5/c13-8(14)4-3-7(10(16)17)12-9(15)6-2-1-5-11-6/h6-7,11H,1-5H2,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1
4.3 InChlKey
QLROSWPKSBORFJ-BQBZGAKWSA-N
4.4 Canonical SMILES
C1CC(NC1)C(=O)NC(CCC(=O)O)C(=O)O
4.5 lsomeric SMILES
C1C[C@H](NC1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
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
