3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
-2.5680 -0.6244 2.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7907 -1.4806 -0.6418 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3976 2.9619 0.5257 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3625 -1.8428 -0.2041 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3129 0.1706 -0.5520 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2617 -2.6809 0.4290 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7985 -0.4797 0.2543 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5195 0.6820 -0.0511 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4387 -1.2296 0.9072 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9462 0.4915 -0.0097 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4744 0.0123 -1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9756 -0.1984 -1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2588 -0.5095 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6124 -0.3106 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9112 1.8892 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7045 0.3205 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5240 1.6508 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3273 -1.1785 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9578 -0.2142 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5877 2.5162 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0508 0.6446 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8674 1.9966 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5414 -1.2063 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9764 -1.3806 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4310 1.4361 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0077 -0.9311 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2516 0.7478 -2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3545 -0.5879 -2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4897 0.7460 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6777 -1.8808 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0554 -1.2522 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4471 3.5554 0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7318 2.6471 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9270 -1.5521 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3633 -1.8010 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1958 -2.8012 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 18 2 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 36 1 0 0 0 0
7 24 2 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 18 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
22 33 1 0 0 0 0
23 24 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetic acid
4.2 InChI
InChI=1S/C15H12N2O7/c18-11-4-3-10(13(21)16-11)17-14(22)8-2-1-7(24-6-12(19)20)5-9(8)15(17)23/h1-2,5,10H,3-4,6H2,(H,19,20)(H,16,18,21)
4.3 InChIKey
DTZXDGPVNFRIOU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)OCC(=O)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)
