3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
0.1400 -0.3015 -0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6966 -2.0776 0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8576 3.3804 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6543 -1.0160 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9045 -3.0049 -0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5352 1.8835 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2526 -0.7210 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1582 0.1418 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5540 -0.2134 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3602 1.5223 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0097 -2.1710 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6583 2.0339 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7527 1.1676 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3781 -1.6679 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5955 -2.5916 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6466 -1.0972 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1309 -0.5942 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1329 -0.5984 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1015 0.4074 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1034 0.4034 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5880 0.9062 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6956 4.2083 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4716 2.1450 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7621 1.5720 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3779 -3.6536 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7571 -0.9785 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7607 -0.9860 -2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3925 -1.9497 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4750 0.7951 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4741 0.7834 -2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0999 4.0684 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1035 4.0694 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0397 5.2478 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7551 2.1082 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 22 1 0 0 0 0
4 9 1 0 0 0 0
4 28 1 0 0 0 0
5 11 2 0 0 0 0
6 21 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 10 2 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 15 1 0 0 0 0
12 13 2 0 0 0 0
13 24 1 0 0 0 0
14 15 2 0 0 0 0
15 25 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 26 1 0 0 0 0
18 20 2 0 0 0 0
18 27 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-hydroxy-2-(4-hydroxyphenoxy)-7-methoxychromen-4-one
4.2 InChI
InChI=1S/C16H12O6/c1-20-11-6-12(18)16-13(19)8-15(22-14(16)7-11)21-10-4-2-9(17)3-5-10/h2-8,17-18H,1H3
4.3 InChIKey
KBZNDYPDNBEAGK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=C1)OC(=CC2=O)OC3=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)
