3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
29 31 0 0 0 0 0 0 0999 V2000
-0.6836 0.7562 0.1685 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6806 -2.7423 -0.4411 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0677 2.1300 -0.7155 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5983 0.0082 0.2192 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0117 -0.4421 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 -0.4112 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4588 -0.3213 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0550 0.7487 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6159 -1.6242 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0908 -1.6860 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0836 0.8591 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1956 -0.3594 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2320 -1.3863 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7033 1.9701 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4726 0.9737 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6209 -1.2716 0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8414 0.8639 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0971 2.0262 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2412 -0.0918 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0881 -2.5574 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5037 1.6989 -0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7860 -2.3135 0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7916 -1.2536 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1317 2.8799 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2141 -2.1033 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9265 0.9118 0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6042 2.9761 0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9928 1.9564 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8565 0.9436 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 10 2 0 0 0 0
3 15 1 0 0 0 0
3 28 1 0 0 0 0
4 19 1 0 0 0 0
4 29 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 12 2 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
13 16 2 0 0 0 0
13 22 1 0 0 0 0
14 18 1 0 0 0 0
14 24 1 0 0 0 0
15 19 2 0 0 0 0
16 19 1 0 0 0 0
16 25 1 0 0 0 0
17 18 2 0 0 0 0
17 26 1 0 0 0 0
18 27 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)chromen-4-one
4.2 InChI
InChI=1S/C15H10O4/c16-11-6-5-9(7-13(11)18)15-8-12(17)10-3-1-2-4-14(10)19-15/h1-8,16,18H
4.3 InChIKey
SRNPMQHYWVKBAV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC(=C(C=C3)O)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)