3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
1.9314 -0.3068 2.1328 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0112 -1.2329 -0.4767 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8937 3.2344 0.3688 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9315 -1.1097 -0.5848 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5294 -1.9244 -0.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8709 0.9188 -0.0623 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7006 -1.1149 0.9033 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2825 0.6394 -0.0639 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7189 0.0447 -1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2045 -0.2627 -1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5799 -0.3057 1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0993 -0.0383 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3390 2.1737 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3762 0.6710 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1111 2.0087 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5413 -1.1917 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6639 0.1955 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1198 2.9415 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7022 1.1229 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4329 2.4826 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1649 -1.6317 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0478 -3.0680 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9538 -4.2462 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8351 1.5673 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5100 0.7443 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1797 -0.8819 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7892 0.6555 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5125 -0.7379 -2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9312 -1.7316 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9131 3.9867 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7442 0.8390 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2591 3.1837 0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4470 -1.1501 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9512 -1.4513 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8701 -5.2914 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 17 1 0 0 0 0
4 21 1 0 0 0 0
5 16 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 16 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 23 3 0 0 0 0
23 35 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-(2,6-dioxopiperidin-3-yl)-4-prop-2-ynoxyisoindole-1,3-dione
4.2 InChI
InChI=1S/C16H12N2O5/c1-2-8-23-11-5-3-4-9-13(11)16(22)18(15(9)21)10-6-7-12(19)17-14(10)20/h1,3-5,10H,6-8H2,(H,17,19,20)
4.3 InChIKey
NOGQTNDSZFYNTM-UHFFFAOYSA-N
4.4 Canonical SMILES
C#CCOC1=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)
