3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
-2.3747 0.0053 -1.0382 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8370 2.3081 -0.1401 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9017 -2.2992 -0.2603 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2820 0.0126 0.9968 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0612 -2.3126 -0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1178 2.2892 -0.1265 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7089 -0.0145 -0.3190 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5701 0.0025 -0.2865 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2461 0.0399 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5070 -0.0220 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3855 0.7626 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4069 -0.7670 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0330 0.0117 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1762 1.1580 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2085 -1.1538 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2749 0.0088 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3545 -1.1383 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3804 1.1169 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5297 -0.6707 0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5448 0.6624 0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2617 0.9478 0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2429 -0.8023 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4952 -0.9349 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5315 0.8389 -1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2866 1.1322 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2867 1.1840 0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3193 -1.1389 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3188 -1.1918 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0480 -0.8917 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0658 0.8932 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2399 -1.3175 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2701 1.3178 1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 17 2 0 0 0 0
6 18 2 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 15 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
4.2 InChl
InChI=1S/C12H12N2O6/c15-8-3-4-9(16)13(8)7-1-2-12(19)20-14-10(17)5-6-11(14)18/h3-4H,1-2,5-7H2
4.3 InChlKey
PVGATNRYUYNBHO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)N(C1=O)OC(=O)CCCN2C(=O)C=CC2=O
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