3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
-2.7706 -0.0721 -1.1788 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7696 0.2842 1.1037 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5839 -1.6688 3.0354 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5678 2.2758 0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8381 -0.7219 -1.7757 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5382 2.3436 -0.9414 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2080 -2.8515 -1.1503 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6103 -1.5013 1.0271 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6014 0.9511 2.4170 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7907 -0.5219 -0.0121 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1151 0.5615 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4411 -1.0805 -1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7282 0.2804 1.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2159 -0.0548 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2545 -1.0730 2.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 1.8183 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9417 -1.6865 -1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1354 0.3528 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9164 3.5103 -0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2032 -1.1456 -1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5086 -0.3264 -2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1293 -1.8862 -1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1002 -2.3904 1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9161 1.8748 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9389 0.5310 3.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4567 0.2904 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2262 1.3907 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7687 -0.3050 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9399 3.7635 -0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2484 4.3097 -0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8738 3.4004 -1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8097 -0.2862 -2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3159 -1.9331 -2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5439 -1.4929 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 16 1 0 0 0 0
4 19 1 0 0 0 0
5 17 1 0 0 0 0
5 20 1 0 0 0 0
6 16 2 0 0 0 0
7 17 2 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 23 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 15 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dimethyl (2R)-4-amino-2-(2-methoxy-2-oxoethyl)-5-oxo-1H-pyrrole-2,3-dicarboxylate
4.2 InChl
InChI=1S/C11H14N2O7/c1-18-5(14)4-11(10(17)20-3)6(9(16)19-2)7(12)8(15)13-11/h4,12H2,1-3H3,(H,13,15)/t11-/m1/s1
4.3 InChlKey
YNDFRBLTBWUFNT-LLVKDONJSA-N
4.4 Canonical SMILES
COC(=O)C[C@@]1(C(=C(C(=O)N1)N)C(=O)OC)C(=O)OC
4.5 lsomeric SMILES
-
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
