3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
-2.0562 -0.4871 -0.1730 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1754 1.5415 0.3720 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1005 1.3754 0.7623 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4550 1.4380 -1.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1992 -0.4515 0.1908 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1822 -3.4564 -0.2643 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8416 -2.0493 -0.3726 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4485 0.0164 0.7769 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3386 -1.2227 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3368 -1.7991 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9973 0.2416 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9990 1.0723 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3366 0.1500 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2858 1.4350 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3651 -0.8196 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6492 0.4548 1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8143 2.5609 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2726 -1.6434 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2593 0.4551 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4108 -1.0118 0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1571 -1.7617 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1185 -1.8586 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1987 -2.4810 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7381 -3.9746 -1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8025 -3.8426 0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7831 1.2661 -1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3005 1.7929 -1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7779 2.2706 -0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3684 -1.7615 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1162 -1.0771 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3767 -0.4014 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1143 1.3143 1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7144 0.6838 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4151 -0.4057 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1674 3.4401 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0661 2.1786 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7377 2.8475 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-O-tert-butyl 2-O-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate
4.2 InChl
InChI=1S/C11H20N2O4/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4/h7-8H,5-6,12H2,1-4H3/t7-,8+/m1/s1
4.3 InChlKey
IOLQYMRFIIVPMQ-SFYZADRCSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC(CC1C(=O)OC)N
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)OC)N
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
