3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-0.3521 2.1851 0.3412 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3647 -1.5666 -0.2294 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9649 1.0935 0.2262 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7690 -2.3837 -0.4039 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7220 -1.6887 -0.3578 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9456 -0.5042 -0.0568 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0053 -0.1219 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3136 1.2185 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4205 0.5494 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4093 -0.5276 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0276 -1.0638 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3590 -0.6550 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6455 1.6248 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8662 0.2738 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6675 0.6864 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9625 1.7916 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5385 -0.0704 1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5699 0.3559 -1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9084 -0.3315 1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9398 0.0947 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6092 -0.2491 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8223 -2.2086 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6002 1.4975 -0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8869 2.6695 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6038 2.6510 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0064 -0.1399 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0622 0.6215 -2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4243 -0.5990 2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4741 0.1621 -2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8149 -2.5523 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6178 -2.9073 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2289 -1.4746 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0109 -2.7709 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6210 0.6721 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0851 2.3606 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6292 1.7848 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2673 -0.4011 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 22 1 0 0 0 0
3 15 1 0 0 0 0
3 23 1 0 0 0 0
4 11 1 0 0 0 0
4 30 1 0 0 0 0
5 10 2 0 0 0 0
6 21 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 16 2 0 0 0 0
11 12 1 0 0 0 0
12 15 2 0 0 0 0
13 15 1 0 0 0 0
13 24 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
16 25 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 28 1 0 0 0 0
20 21 1 0 0 0 0
20 29 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
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-hydroxy-3-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one
4.2 InChI
InChI=1S/C17H14O6/c1-21-13-7-12-14(16(20)17(13)22-2)15(19)11(8-23-12)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3
4.3 InChIKey
JDKYUORVNMYEIK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O)OC
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)
