3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-0.9315 0.8876 -0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1844 -2.6241 0.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9938 0.6830 2.3774 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0124 0.5202 -2.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9800 -1.7759 0.0409 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5890 -2.8338 0.0755 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3657 0.8843 -0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1987 2.9658 -0.0751 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1455 -0.2539 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2981 0.0422 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9228 -0.5000 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2948 0.7431 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6256 -1.5103 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0942 -1.7150 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9864 0.1430 -1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9770 0.2242 1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3173 -0.5862 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0585 1.9103 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3431 0.5068 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3525 0.4252 -1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0308 0.6071 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4511 1.8284 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0790 0.5825 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5611 -0.4765 2.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5830 -0.6781 -2.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4641 0.0040 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4474 0.1489 2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5716 2.8820 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1646 0.5170 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1167 -2.3543 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3527 -2.5148 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6649 0.9579 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1409 2.7242 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7799 -1.2053 3.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0507 -0.1723 3.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3094 -0.9293 2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1075 -0.4321 -3.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3020 -1.1065 -2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7983 -1.4075 -3.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 30 1 0 0 0 0
3 19 1 0 0 0 0
3 24 1 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 17 1 0 0 0 0
5 31 1 0 0 0 0
6 14 2 0 0 0 0
7 21 1 0 0 0 0
7 32 1 0 0 0 0
8 22 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 18 2 0 0 0 0
13 14 1 0 0 0 0
15 20 1 0 0 0 0
15 26 1 0 0 0 0
16 19 2 0 0 0 0
16 27 1 0 0 0 0
17 23 1 0 0 0 0
18 22 1 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
22 23 2 0 0 0 0
23 29 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
4.2 InChI
InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3
4.3 InChIKey
UZMAPBJVXOGOFT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)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)
