3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-3.5011 1.0277 -2.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7346 1.2567 0.8355 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0469 -2.8569 -0.8449 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0036 -1.2558 0.7016 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3831 1.3605 0.1012 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1318 2.6478 0.2861 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6199 -0.9357 0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7986 -0.6664 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2931 1.8247 -0.8334 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1670 -0.2221 -0.0762 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6672 0.1971 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1028 0.6805 1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2487 0.9300 -1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7486 0.1107 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3968 -1.9266 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5591 -0.7325 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9509 -1.9646 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2268 1.8185 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7562 -0.4552 0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0475 -2.9840 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6894 -1.4738 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7655 1.5124 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2914 -2.7259 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5845 0.8397 0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0144 0.8345 -1.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0872 3.0044 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4811 0.0818 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9452 0.0727 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7946 -1.0305 -0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0591 1.0044 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6128 -0.6454 1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4531 1.0273 2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7623 -0.1296 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3799 2.5835 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0180 0.5114 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3530 -3.9465 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0341 -3.5042 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1971 1.0943 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6283 1.1735 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6283 -0.2506 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0490 -0.2571 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9817 1.1469 -1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2385 1.1087 -2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4621 3.4979 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1379 3.1840 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8678 3.4956 0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9704 0.6156 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3580 0.5979 1.5320 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 21 1 0 0 0 0
4 27 1 0 0 0 0
5 22 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 15 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 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 35 1 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
27 48 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-5-yl]oxyacetate
4.2 InChI
InChI=1S/C19H20N2O7/c1-19(2,3)28-15(23)9-27-10-4-5-11-12(8-10)18(26)21(17(11)25)13-6-7-14(22)20-16(13)24/h4-5,8,13H,6-7,9H2,1-3H3,(H,20,22,24)
4.3 InChIKey
OFRBAUZPYBDUGS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)COC1=CC2=C(C=C1)C(=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)
