3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
2.4662 0.2280 0.6437 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3608 -1.3818 1.5201 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2555 -0.9277 -1.3298 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9175 1.8515 0.6508 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7359 2.8999 -0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4349 -0.4658 -0.4407 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5370 -0.8402 0.2262 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4293 -1.6457 -0.4849 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3421 -0.7766 -1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3880 -2.3397 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5209 -1.3485 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3888 0.5786 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7956 0.6088 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7955 -0.5506 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7274 1.4034 -1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3591 1.4718 1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6327 -0.6572 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0509 1.8918 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1178 -2.3683 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8664 0.1421 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7555 -1.3355 -2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9357 -2.5615 1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7982 -3.2547 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2656 -0.4255 1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3671 0.2666 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4339 0.7142 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5807 0.7959 -1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6648 1.9481 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9140 2.1379 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3635 0.9198 2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7332 2.3571 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3806 1.8039 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4640 -1.3570 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7009 -0.4100 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4417 -1.2035 -0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7188 2.7173 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 11 2 0 0 0 0
3 14 2 0 0 0 0
4 18 1 0 0 0 0
4 36 1 0 0 0 0
5 18 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 10 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 11 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
12 18 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetic acid
4.2 InChl
InChI=1S/C11H18N2O5/c1-11(2,3)18-10(17)12-7-4-8(14)13(5-7)6-9(15)16/h7H,4-6H2,1-3H3,(H,12,17)(H,15,16)/t7-/m0/s1
4.3 InChlKey
OSDJTBDQUFFDTG-ZETCQYMHSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC1CC(=O)N(C1)CC(=O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@H]1CC(=O)N(C1)CC(=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
