3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
1.8478 0.8354 -0.8367 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5725 -0.9696 2.1034 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6689 -0.6900 -0.6769 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5070 2.7282 0.6312 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0895 -0.3629 0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1296 -3.9860 -0.2556 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1541 -1.4891 -0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4124 0.7428 -0.0073 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8302 -2.4591 0.8816 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5135 -0.1830 0.0200 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7187 -0.8350 -1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8658 -1.8255 -1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2249 -1.2203 1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1232 0.3893 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3350 1.6163 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5301 2.0817 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1858 2.6397 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6180 -2.8684 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0101 1.8293 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7361 3.9300 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7673 -1.6109 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4885 3.1292 -0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6238 4.1694 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2131 0.9340 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0589 -2.3964 1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2070 -1.2991 0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7327 -2.3760 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7789 -0.4541 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4252 0.3475 0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8226 -1.3692 -1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9386 -0.0743 -2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9859 -2.3327 -2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8062 -1.3150 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6713 -3.1555 1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4007 4.7301 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5290 3.3885 -0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0210 5.1724 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6891 -3.2248 1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1123 -2.8510 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8461 -1.7545 2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7031 -0.6950 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7935 -2.2103 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2327 -0.7080 1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4650 -3.1921 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9780 -1.7173 -1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7728 -2.8460 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7807 1.4709 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3038 1.4149 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 24 1 0 0 0 0
2 13 2 0 0 0 0
3 14 2 0 0 0 0
4 16 2 0 0 0 0
5 21 1 0 0 0 0
5 28 1 0 0 0 0
6 18 2 0 0 0 0
7 28 2 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 18 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
17 20 1 0 0 0 0
19 22 2 0 0 0 0
20 23 2 0 0 0 0
20 35 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 28 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetate
4.2 InChI
InChI=1S/C19H20N2O7/c1-19(2,3)28-14(23)9-27-12-6-4-5-10-15(12)18(26)21(17(10)25)11-7-8-13(22)20-16(11)24/h4-6,11H,7-9H2,1-3H3,(H,20,22,24)
4.3 InChIKey
SBNNKCCXJSOWRV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)COC1=CC=CC2=C1C(=O)N(C2=O)C3CCC(=O)NC3=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)
