3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
0.2823 -0.6810 0.0333 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6002 2.2177 -0.1039 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3689 -2.8269 0.1555 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1145 -2.4905 0.1496 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1414 3.1315 -0.1594 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6248 0.8215 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0709 -0.4558 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 0.4111 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7245 1.9829 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0111 0.9912 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9027 -1.5739 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7227 1.6877 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5673 0.0564 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2880 -1.4087 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8408 -0.1290 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4989 0.9300 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9983 -1.1544 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8528 0.5948 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3522 -1.4896 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2795 -0.6150 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3901 2.5389 -0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9205 0.0021 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2047 1.8713 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2987 -1.8510 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5747 1.2732 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6849 -2.4308 -0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3335 -0.8763 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9289 2.9158 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0980 -3.4701 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0379 -2.1855 0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 10 1 0 0 0 0
2 28 1 0 0 0 0
3 11 1 0 0 0 0
3 29 1 0 0 0 0
4 14 1 0 0 0 0
4 30 1 0 0 0 0
5 9 2 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
10 15 2 0 0 0 0
11 14 2 0 0 0 0
12 21 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
15 22 1 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
17 19 2 0 0 0 0
17 24 1 0 0 0 0
18 20 2 0 0 0 0
18 25 1 0 0 0 0
19 20 1 0 0 0 0
19 26 1 0 0 0 0
20 27 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5,7,8-trihydroxy-2-phenylchromen-4-one
4.2 InChI
InChI=1S/C15H10O5/c16-9-6-11(18)14(19)15-13(9)10(17)7-12(20-15)8-4-2-1-3-5-8/h1-7,16,18-19H
4.3 InChIKey
ZFKKRRMUPBBYRS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)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)