3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
0.6196 1.8515 -0.4243 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2808 0.5570 1.4872 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6355 3.9702 1.3874 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3849 5.0077 -1.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6782 2.4862 3.0146 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4800 2.5054 -2.8572 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9308 -1.6659 -0.4760 O 0 3 0 0 0 0 0 0 0 0 0 0
-4.7014 1.7740 1.5471 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2423 -1.7303 -2.4073 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4524 -4.4610 1.4467 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6523 -1.5168 -1.2806 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0714 -3.7273 -0.6764 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2835 3.6967 1.0166 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2053 3.6827 -0.5101 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8565 2.3517 1.6049 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8506 3.1473 -0.9798 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5370 1.8734 0.9989 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7918 3.0138 -2.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8931 0.0488 0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8788 -1.1746 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0836 0.6296 1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2891 0.0866 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4247 -1.8472 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1729 -1.0406 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5430 0.6726 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8311 -2.8480 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2294 -1.4711 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3018 -1.5788 -0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6710 0.1316 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5505 -0.9923 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4568 -2.1040 -1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0585 -3.4809 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8713 -3.1091 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1806 -0.6822 -2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2061 -4.0568 2.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6807 4.5134 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0221 3.0649 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6445 1.6039 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0352 3.8133 -0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2644 2.5526 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5482 2.3138 -2.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9237 3.9756 -3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1940 3.2500 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5747 4.9482 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3922 1.6214 3.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5945 1.6523 -2.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1518 1.5014 1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1983 -3.1400 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9068 -0.6903 -1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1940 -2.4556 -1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6462 0.5876 0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8858 2.2976 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3855 -2.2897 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1736 -4.4224 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8912 -0.9683 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6622 0.2398 -1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7329 -0.5028 -3.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6043 -3.4070 3.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1228 -3.5402 2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4792 -4.9522 3.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 43 1 0 0 0 0
4 14 1 0 0 0 0
4 44 1 0 0 0 0
5 15 1 0 0 0 0
5 45 1 0 0 0 0
6 18 1 0 0 0 0
6 46 1 0 0 0 0
7 20 2 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 52 1 0 0 0 0
9 31 1 0 0 0 0
9 34 1 0 0 0 0
10 32 1 0 0 0 0
10 35 1 0 0 0 0
11 30 1 0 0 0 0
11 53 1 0 0 0 0
12 33 1 0 0 0 0
12 54 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 28 2 0 0 0 0
25 29 1 0 0 0 0
26 32 1 0 0 0 0
26 48 1 0 0 0 0
27 31 2 0 0 0 0
27 49 1 0 0 0 0
28 30 1 0 0 0 0
28 50 1 0 0 0 0
29 30 2 0 0 0 0
29 51 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
35 60 1 0 0 0 0
M CHG 1 7 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChI
InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1
4.3 InChIKey
PXUQTDZNOHRWLI-OXUVVOBNSA-O
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O
4.5 Isomeric SMILES
COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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)
