3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
3.3343 2.5680 1.6128 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3118 -1.0367 -1.1999 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4062 -1.3231 -2.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0605 -1.8158 -0.0434 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2894 1.8515 -0.4861 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2029 0.1777 0.0598 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3475 -0.3136 0.3296 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7078 1.9238 -1.3110 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0243 -0.2973 0.9394 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2370 0.2630 -0.9627 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0065 -1.5134 1.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5855 0.9128 1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1590 1.3747 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0390 1.3100 1.0386 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0246 -0.4236 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9655 -2.4868 1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0349 -1.5746 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9321 -1.0646 -0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9014 0.8028 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3428 0.6652 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9141 0.6390 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7769 0.4702 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4060 -1.2408 2.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0115 -1.9459 2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4590 0.2850 2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9412 1.7933 1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1961 1.2610 -0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8048 2.3478 -0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7148 0.5537 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4473 -3.0225 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3774 -3.2294 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4790 -1.9766 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8293 -1.3793 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2462 2.7960 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9678 0.4779 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4531 -0.1524 -1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8666 -2.1882 -2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6838 1.8892 -1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1661 2.0660 -2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 34 1 0 0 0 0
2 15 2 0 0 0 0
3 18 1 0 0 0 0
3 37 1 0 0 0 0
4 18 2 0 0 0 0
5 19 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 21 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 22 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
19 20 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4R)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
4.2 InChl
InChI=1S/C12H19N3O5/c13-5-10(17)14-3-1-2-8(14)11(18)15-6-7(16)4-9(15)12(19)20/h7-9,16H,1-6,13H2,(H,19,20)/t7-,8+,9+/m1/s1
4.3 InChlKey
SZEOBSAZWJLOGY-VGMNWLOBSA-N
4.4 Canonical SMILES
C1CC(N(C1)C(=O)CN)C(=O)N2CC(CC2C(=O)O)O
4.5 lsomeric SMILES
C1C[C@H](N(C1)C(=O)CN)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
