3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 53 0 0 0 0 0 0 0999 V2000
0.4560 1.7071 0.8061 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7681 -2.5757 0.2213 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2655 3.9744 1.1853 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2399 0.9576 -1.9578 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2762 -0.8650 -2.0288 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8550 -1.2537 2.5275 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3726 -0.7373 0.6994 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -2.7334 -0.1527 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2059 3.0881 0.2022 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7559 -1.4741 0.4905 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4779 1.1229 -0.6604 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9676 -3.0089 -1.7610 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2875 2.3753 -0.1913 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3622 -1.2951 0.2551 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6676 3.9073 -1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1680 2.9057 -2.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1663 0.7372 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3582 0.6082 1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0685 3.4478 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3133 1.9340 -1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5492 -0.5667 -0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8396 -0.7617 1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4701 1.4385 1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8380 -3.9011 0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9718 1.3476 1.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6804 -3.9251 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7302 2.1947 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4102 -2.4999 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6845 -1.5730 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3959 -1.9979 -1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2992 0.6047 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3989 -3.1825 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3231 4.9204 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7590 3.9022 -1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9998 2.3751 -2.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5670 3.3997 -3.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4963 1.5631 -0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1230 0.8799 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4142 0.6855 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7839 1.3678 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0609 0.4228 2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2828 1.9458 2.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1179 -4.3518 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2916 -4.4808 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4149 2.3477 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4778 0.8548 2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9427 -3.4654 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0419 -4.9587 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2012 -2.4498 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3677 -1.0836 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8297 -1.1194 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6238 -2.6335 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 27 1 0 0 0 0
2 14 1 0 0 0 0
2 28 1 0 0 0 0
3 19 2 0 0 0 0
4 20 2 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 29 1 0 0 0 0
7 31 1 0 0 0 0
8 30 1 0 0 0 0
8 32 1 0 0 0 0
9 27 2 0 0 0 0
10 28 2 0 0 0 0
11 31 2 0 0 0 0
12 32 2 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 22 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
24 28 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 31 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 32 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxyethyl] butanedioate
4.2 InChI
InChI=1S/C18H20N2O12/c21-11-1-2-12(22)19(11)31-17(27)7-5-15(25)29-9-10-30-16(26)6-8-18(28)32-20-13(23)3-4-14(20)24/h1-10H2
4.3 InChIKey
QLHLYJHNOCILIT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)N(C1=O)OC(=O)CCC(=O)OCCOC(=O)CCC(=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)
