3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-0.9632 -1.4607 0.5475 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0627 -0.5967 -1.3203 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0631 -5.2666 -0.9929 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5392 -4.8681 1.8217 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9156 -3.2082 -1.9989 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1825 -0.8539 3.1123 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0710 0.9094 -0.5955 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6365 0.3737 -1.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9606 4.4324 0.7777 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2118 3.6474 0.6327 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3615 4.6491 0.9640 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7811 -1.2230 1.2930 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0622 -0.9455 -1.1573 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5595 -4.1569 -0.2427 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5388 -3.8284 0.8470 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7740 -2.9660 -1.1771 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8775 -2.4989 1.5254 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0152 -1.6780 -0.3899 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1906 -2.0921 2.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2660 0.6487 -0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1811 1.4394 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5651 1.1333 -0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3964 2.7096 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6960 3.1987 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7795 2.4058 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2350 3.5239 0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1685 1.6667 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0984 2.9078 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4506 0.9817 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0205 0.1925 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0949 1.1218 -1.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2337 -0.4562 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3083 0.4733 -1.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8777 -0.3158 -0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5120 -4.4802 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4653 -3.7916 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9165 -2.8525 -1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8386 -2.5592 2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9785 -1.7228 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1661 -1.9613 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2892 -2.8290 3.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9246 -6.0005 -0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4242 -4.9031 2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6889 -3.3112 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2603 -0.2056 2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7914 2.7860 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4534 0.8703 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5271 0.0818 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6630 1.7329 -2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1374 4.8878 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0155 3.1347 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8047 0.5864 -2.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3940 -1.8670 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4981 -1.1509 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 42 1 0 0 0 0
4 15 1 0 0 0 0
4 43 1 0 0 0 0
5 16 1 0 0 0 0
5 44 1 0 0 0 0
6 19 1 0 0 0 0
6 45 1 0 0 0 0
7 21 1 0 0 0 0
7 27 1 0 0 0 0
8 22 1 0 0 0 0
8 47 1 0 0 0 0
9 24 1 0 0 0 0
9 50 1 0 0 0 0
10 28 1 0 0 0 0
10 51 1 0 0 0 0
11 26 2 0 0 0 0
12 32 1 0 0 0 0
12 53 1 0 0 0 0
13 34 1 0 0 0 0
13 54 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
24 25 2 0 0 0 0
25 46 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 48 1 0 0 0 0
31 33 2 0 0 0 0
31 49 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChI
InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1
4.3 InChIKey
SJRXVLUZMMDCNG-KKPQBLLMSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
4.5 Isomeric SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)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)
