3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
4.0725 0.6973 -0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4099 -1.5302 -0.5053 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0435 -0.3288 -0.5106 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2820 2.2668 0.5087 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0234 -2.3510 0.2041 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1600 3.2093 0.3452 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9726 -0.5341 -2.0423 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1027 -1.2168 2.6764 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4646 -0.6393 1.7539 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4391 0.4740 -0.0695 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6922 2.6325 0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8043 -0.0683 0.1505 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3965 1.3720 -0.1597 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7483 -1.0598 -0.3385 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9621 1.6416 0.3010 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3462 -0.6428 0.1053 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4921 3.0357 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0924 -1.3108 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2027 -1.0291 -1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6360 -1.3702 1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1452 -0.8072 -0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6013 -0.8667 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2884 -1.1483 1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0293 -0.6251 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8955 -0.3523 -0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3047 -0.3315 -1.7744 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3451 -0.1328 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8448 1.1590 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2250 -1.2160 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2185 1.3671 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5987 -1.0079 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0954 0.2836 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9857 0.4301 1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9897 -0.2055 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4965 1.5552 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7901 -1.1547 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8760 1.5577 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2703 -0.7298 1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4980 3.1616 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1112 3.8177 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6883 0.3237 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1954 2.1160 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9260 -2.5928 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6212 2.5048 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5609 -0.9827 -2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3263 -1.6084 1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8345 -0.1480 -2.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6659 -1.4204 3.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1684 2.0102 -0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8535 -2.2289 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2760 -1.8566 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6638 2.5981 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0570 0.6382 1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8490 -0.5644 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5214 1.1874 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 41 1 0 0 0 0
4 13 1 0 0 0 0
4 42 1 0 0 0 0
5 14 1 0 0 0 0
5 43 1 0 0 0 0
6 17 1 0 0 0 0
6 44 1 0 0 0 0
7 21 1 0 0 0 0
7 26 1 0 0 0 0
8 23 1 0 0 0 0
8 48 1 0 0 0 0
9 24 2 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 30 1 0 0 0 0
11 52 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 47 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 49 1 0 0 0 0
29 31 2 0 0 0 0
29 50 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 51 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChI
InChI=1S/C22H22O11/c1-30-14-3-2-9(4-12(14)24)11-8-31-15-6-10(5-13(25)17(15)18(11)26)32-22-21(29)20(28)19(27)16(7-23)33-22/h2-6,8,16,19-25,27-29H,7H2,1H3/t16-,19-,20+,21-,22-/m1/s1
4.3 InChIKey
FGAAKLDKKBMYCB-RECXWPGBSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O
4.5 Isomeric SMILES
COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
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)
