3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
19 21 0 1 0 0 0 0 0999 V2000
-0.3238 -2.8800 -0.0810 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0336 2.3160 0.0546 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5717 -0.7226 0.6900 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6043 1.8292 -0.2635 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6672 -0.8384 -0.4177 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5575 0.3623 -0.2453 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2142 -0.5702 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9253 1.6127 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2491 0.7577 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7245 -1.6011 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6066 1.0462 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0810 -1.3170 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5215 0.0050 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9355 -1.5427 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4028 0.5036 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8671 1.6177 1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5323 2.4761 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7946 -2.1290 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5778 0.2231 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4,7-difluoro-2,7b-dihydro-1aH-oxireno[2,3-c]chromene
4.2 InChI
InChI=1S/C9H6F2O2/c10-4-1-2-5(11)8-7(4)9-6(13-9)3-12-8/h1-2,6,9H,3H2
4.3 InChIKey
GFTUYHBPDJBUON-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2C(O2)C3=C(C=CC(=C3O1)F)F
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)