3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
-2.8052 -2.8487 0.2283 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9593 1.4532 -1.0373 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1421 1.7012 1.2251 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0806 2.2893 0.1798 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4913 -0.2071 -0.3397 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0294 -0.1998 -1.0623 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7158 0.4865 -0.7207 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7931 -0.5875 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9166 -0.5336 -0.1731 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2880 -1.5460 0.4131 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7782 -1.5242 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4120 -0.2598 1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7640 0.3337 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8472 0.2141 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2468 -0.3616 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0811 1.5902 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5966 0.9348 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7982 -0.2165 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8558 -1.1069 -1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6921 -1.5952 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5612 -1.1858 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2429 -1.6656 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4408 -2.2890 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4016 -1.1899 1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8165 0.4818 1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8772 1.3104 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4972 -0.1237 1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0950 0.1674 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5059 -1.4232 -0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9667 0.7818 -1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5612 -3.1522 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3598 2.4110 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 31 1 0 0 0 0
2 13 2 0 0 0 0
3 16 1 0 0 0 0
3 32 1 0 0 0 0
4 16 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 12 1 0 0 0 0
9 13 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
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
4.2 InChl
InChI=1S/C10H16N2O4/c13-6-4-8(10(15)16)12(5-6)9(14)7-2-1-3-11-7/h6-8,11,13H,1-5H2,(H,15,16)/t6-,7+,8+/m1/s1
4.3 InChlKey
ONPXCLZMBSJLSP-CSMHCCOUSA-N
4.4 Canonical SMILES
C1CC(NC1)C(=O)N2CC(CC2C(=O)O)O
4.5 lsomeric SMILES
C1C[C@H](NC1)C(=O)N2C[C@@H](C[C@H]2C(=O)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
