3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
3.1844 0.3533 -0.4706 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1577 0.3491 0.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4246 -0.5497 -1.9903 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1809 1.9075 1.7057 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4275 -0.5484 1.9902 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1835 1.9076 -1.7065 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3769 -0.9369 -0.2677 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3756 -0.9440 0.2643 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3284 -1.5821 0.7746 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3314 -1.5817 -0.7745 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5148 0.5618 -0.1614 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5175 0.5625 0.1610 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8055 0.4705 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3925 1.2861 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8082 0.4715 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3951 1.2868 -0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5125 0.0829 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8884 1.3158 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5154 0.0839 0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8910 1.3163 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7186 -2.1034 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7218 -2.1034 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6874 -0.8030 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6904 -0.8027 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3581 -0.4286 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4119 1.0673 -0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7850 2.3058 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7305 0.8105 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3609 -0.4276 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4146 1.0685 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7874 2.3066 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7333 0.8112 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7487 -2.0744 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2319 -3.0010 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7497 -2.0774 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2327 -3.0028 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 23 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 19 2 0 0 0 0
6 20 2 0 0 0 0
7 21 1 0 0 0 0
7 23 1 0 0 0 0
8 22 1 0 0 0 0
8 24 1 0 0 0 0
9 23 2 0 0 0 0
10 24 2 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 20 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl carbonate
4.2 InChI
InChI=1S/C12H12N2O10/c15-7-1-2-8(16)13(7)23-11(19)21-5-6-22-12(20)24-14-9(17)3-4-10(14)18/h1-6H2
4.3 InChIKey
BAEDSQYIIWWIFQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)N(C1=O)OC(=O)OCCOC(=O)ON2C(=O)CCC2=O
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)