3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
1.0338 0.9163 -0.7980 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3341 -2.4763 -1.0613 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0638 -2.9466 0.1505 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8224 2.3492 -0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3685 2.4798 0.3142 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8163 0.4155 -0.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2964 -1.3913 -0.3976 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4673 -1.0759 0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3498 -0.2071 -1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7239 -1.7898 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7009 -0.6810 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8887 -0.6761 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2957 0.6099 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0060 -0.9152 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2067 0.6653 0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8892 -1.6467 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1908 1.6740 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9012 0.1504 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5250 1.0361 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4935 1.4426 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2075 -1.2759 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5255 0.0656 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7416 3.2772 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0286 -0.2901 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4762 -1.9562 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8595 -0.4939 -2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6422 0.1131 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3871 -3.2224 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3388 -1.9111 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3932 1.3790 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6564 -2.6952 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8714 2.6802 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9153 -0.0317 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9772 -2.0422 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9206 3.3000 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3681 -0.3855 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3011 3.3084 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9949 3.0884 -0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1578 4.2713 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 7 1 0 0 0 0
2 28 1 0 0 0 0
3 10 2 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 20 1 0 0 0 0
5 35 1 0 0 0 0
6 22 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 29 1 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
16 21 2 0 0 0 0
16 31 1 0 0 0 0
17 20 2 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
19 22 2 0 0 0 0
21 22 1 0 0 0 0
21 34 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R)-3,7-dihydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2H-chromen-4-one
4.2 InChI
InChI=1S/C17H16O6/c1-22-15-6-10(2-5-13(15)19)8-17(21)9-23-14-7-11(18)3-4-12(14)16(17)20/h2-7,18-19,21H,8-9H2,1H3/t17-/m1/s1
4.3 InChIKey
IZXFOZCITJGROS-QGZVFWFLSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C[C@]2(COC3=C(C2=O)C=CC(=C3)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)
