3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
-0.5116 -0.0199 0.3399 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2746 -2.2683 2.1385 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8231 -1.1929 -0.8726 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5198 -5.4795 0.3829 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8151 3.7723 0.0336 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6174 -0.4249 -0.7174 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1618 0.8466 0.4107 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5552 -1.0148 -0.2621 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8648 -3.8403 1.2248 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8181 2.9239 0.5211 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5863 1.8018 -0.9994 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1720 -2.4016 -0.2734 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0354 -2.6511 -1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6432 -4.1167 -1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4870 1.2393 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6918 0.0156 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7757 -2.7879 1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8269 -0.5694 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7781 0.8855 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2520 -4.5403 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1209 2.5534 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7714 1.8271 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1114 3.5249 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4238 3.1653 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4226 4.2847 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0549 4.3469 1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1685 -1.6073 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6325 -1.7248 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0459 -1.4941 1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3637 -2.7979 -0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2074 3.8077 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9732 3.1842 -0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2132 0.7521 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0403 -3.0150 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1525 -2.0468 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3421 -2.3798 -2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2079 -4.2908 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4715 -4.7537 -1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6120 -4.1309 2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7801 1.5512 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9110 4.5833 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1344 2.1830 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1747 3.9411 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9995 4.7338 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5866 4.8688 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2453 3.7943 2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3540 5.3914 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3126 -1.0475 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0085 -2.7350 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7478 -1.5325 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0540 -1.1258 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1872 -2.4755 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7826 -0.8371 1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3058 -2.6926 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7291 -3.7462 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4053 -2.8506 -1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5278 4.8481 0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4075 3.2614 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7338 3.6899 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0516 3.2440 -0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8029 1.5900 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 2 0 0 0 0
3 18 2 0 0 0 0
4 20 2 0 0 0 0
5 26 1 0 0 0 0
5 31 1 0 0 0 0
6 27 1 0 0 0 0
6 33 1 0 0 0 0
7 33 2 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 17 1 0 0 0 0
9 20 1 0 0 0 0
9 39 1 0 0 0 0
10 21 1 0 0 0 0
10 25 1 0 0 0 0
10 42 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 61 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 20 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
18 19 1 0 0 0 0
19 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 32 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
tert-butyl N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]carbamate
4.2 InChI
InChI=1S/C22H28N4O7/c1-22(2,3)33-21(31)24-10-12-32-11-9-23-14-6-4-5-13-17(14)20(30)26(19(13)29)15-7-8-16(27)25-18(15)28/h4-6,15,23H,7-12H2,1-3H3,(H,24,31)(H,25,27,28)
4.3 InChIKey
DGINBGUHHXNCBY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NCCOCCNC1=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)
