3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
2.6703 0.2772 2.0999 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5748 -1.6081 0.2410 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0243 2.9378 -0.5332 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1328 -1.7754 -0.1360 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5679 -0.1011 0.4910 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2243 0.6165 -0.1892 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3672 -0.7646 0.9468 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6491 0.4563 -0.3109 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9950 -0.5156 -1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5019 -0.6800 -1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1880 -0.0248 1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3561 -0.4236 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5763 1.8272 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9782 0.1746 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8450 1.5357 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0766 -1.1459 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2082 -0.4126 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9348 2.3813 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3271 0.4250 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1916 1.8083 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7737 -1.4516 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1790 -1.6754 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3315 -1.8611 -0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1072 1.4331 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6112 -0.1474 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5458 -1.5018 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9848 0.2671 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7526 -1.4180 -2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7576 -1.0678 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2662 -1.4753 0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8309 3.4446 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0754 2.4416 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1778 -1.6968 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4840 -2.1189 0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3538 -2.0257 -0.7873 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 16 2 0 0 0 0
5 19 1 0 0 0 0
5 21 1 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
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 20 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)-5-prop-2-ynoxyisoindole-1,3-dione
4.2 InChI
InChI=1S/C16H12N2O5/c1-2-7-23-9-3-4-10-11(8-9)16(22)18(15(10)21)12-5-6-13(19)17-14(12)20/h1,3-4,8,12H,5-7H2,(H,17,19,20)
4.3 InChIKey
GDWXJPQKRQMMQW-UHFFFAOYSA-N
4.4 Canonical SMILES
C#CCOC1=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)
