3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
2.2409 -0.9027 1.9051 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5341 -0.7211 -0.6921 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4551 3.1779 0.3910 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4941 3.0046 -0.8164 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8899 0.3176 1.2522 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5514 -2.4150 0.6902 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5118 0.2562 -0.6138 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1642 -0.9875 -0.5376 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2958 -1.5108 -1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9285 0.5032 -0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7721 -2.7479 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6075 0.9858 -0.0727 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6330 -1.3805 0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4466 2.4932 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7810 -1.0745 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6659 -0.0166 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4962 -1.9536 1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5019 0.2085 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5987 -1.8414 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3786 4.6047 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2598 -1.5695 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1103 -0.7772 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9687 -1.7302 -2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9292 0.7608 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7659 1.0563 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1681 -3.6285 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8296 -2.9646 -0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6101 0.8035 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9922 -2.8978 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4798 -0.0263 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4116 -2.4599 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1277 -1.4136 2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7539 -2.7242 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5602 0.0039 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4521 0.9598 -0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1159 0.6761 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7641 -1.2292 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5728 -2.1487 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0615 -2.7368 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2408 5.0234 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4646 4.9645 0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4161 4.9236 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 14 1 0 0 0 0
3 20 1 0 0 0 0
4 14 2 0 0 0 0
5 16 2 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 29 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
4.2 InChl
InChI=1S/C13H22N2O5/c1-13(2,3)20-12(18)15-9(11(17)19-4)7-8-5-6-14-10(8)16/h8-9H,5-7H2,1-4H3,(H,14,16)(H,15,18)/t8?,9-/m0/s1
4.3 InChlKey
HTQMBOWAEPNWLI-GKAPJAKFSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1CCNC1=O)C(=O)OC
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CC1CCNC1=O)C(=O)OC
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
