3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
1.9207 1.5393 -1.0497 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4877 -0.8744 -1.4545 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4022 -1.4755 1.2423 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6007 0.5030 0.6878 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3629 -0.0029 -0.3934 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0233 0.4727 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2991 -0.4224 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4826 0.4782 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8505 -0.5562 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7604 0.6214 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5752 1.4168 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3100 -0.2072 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2016 -1.3295 0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0448 1.1699 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1265 0.7641 -0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6930 -0.2009 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4275 1.1761 1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0293 -0.1401 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5676 -1.1843 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2517 0.4907 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7750 -2.2386 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0422 2.2162 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8824 -0.7492 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4157 1.7082 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8626 -2.1496 1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4884 1.5769 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8496 1.7185 2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2636 -1.8937 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8045 1.0293 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8396 -0.7128 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2975 -2.3204 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8531 -2.8284 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4235 -2.6338 -1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 9 2 0 0 0 0
4 20 1 0 0 0 0
4 29 1 0 0 0 0
5 18 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
10 15 1 0 0 0 0
11 22 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
13 19 2 0 0 0 0
13 25 1 0 0 0 0
14 17 2 0 0 0 0
14 24 1 0 0 0 0
15 18 2 0 0 0 0
15 26 1 0 0 0 0
16 20 2 0 0 0 0
17 20 1 0 0 0 0
17 27 1 0 0 0 0
18 19 1 0 0 0 0
19 28 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-one
4.2 InChI
InChI=1S/C16H12O5/c1-20-15-6-9(2-5-13(15)18)12-8-21-14-7-10(17)3-4-11(14)16(12)19/h2-8,17-18H,1H3
4.3 InChIKey
MUYAUELJBWQNDH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=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)
