3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
1.2023 1.3384 -0.6074 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6161 0.4814 1.4831 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5451 3.1751 0.9987 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9801 1.5981 -1.2200 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3687 2.3471 2.7144 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2742 1.7716 -3.1552 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9947 -1.5639 -0.1562 O 0 3 0 0 0 0 0 0 0 0 0 0
-4.0208 2.6501 1.1626 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5897 -0.6256 -1.1402 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0603 -2.9817 -1.8665 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4654 -4.7794 0.2145 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1969 3.0367 0.5583 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1608 2.7350 -0.9401 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5183 1.9254 1.3588 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7221 2.4324 -1.3734 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1313 1.6177 0.7900 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6290 2.0432 -2.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6354 0.1359 1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8660 -1.1958 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6854 0.9653 1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9747 0.5737 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0863 -0.6778 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2762 -2.1383 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0857 1.4206 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2997 -1.0804 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1407 -2.1179 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4726 -3.0345 1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2989 1.0151 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4056 -0.2335 -0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2159 -3.0052 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5477 -3.9219 1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4194 -3.9073 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6969 3.9945 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5790 3.5746 -1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1361 1.0192 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0756 3.3023 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4816 2.4862 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2014 1.1368 -3.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9818 2.8509 -3.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5254 3.4905 1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5438 0.8098 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2579 2.4234 3.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0264 1.0599 -2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5780 1.9295 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3695 -2.0563 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9830 -1.4178 -1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2019 -3.0529 2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1629 1.6741 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6945 -4.6194 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1168 2.9978 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4829 -1.5146 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7445 -3.6601 -1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4474 -5.3253 1.0194 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 40 1 0 0 0 0
4 13 1 0 0 0 0
4 41 1 0 0 0 0
5 14 1 0 0 0 0
5 42 1 0 0 0 0
6 17 1 0 0 0 0
6 43 1 0 0 0 0
7 19 2 0 0 0 0
7 22 1 0 0 0 0
8 24 1 0 0 0 0
8 50 1 0 0 0 0
9 29 1 0 0 0 0
9 51 1 0 0 0 0
10 30 1 0 0 0 0
10 52 1 0 0 0 0
11 32 1 0 0 0 0
11 53 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 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 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 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 1 0 0 0 0
25 29 1 0 0 0 0
25 45 1 0 0 0 0
26 30 1 0 0 0 0
26 46 1 0 0 0 0
27 31 2 0 0 0 0
27 47 1 0 0 0 0
28 29 2 0 0 0 0
28 48 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 49 1 0 0 0 0
M CHG 1 7 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChI
InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1
4.3 InChIKey
RKWHWFONKJEUEF-WVXKDWSHSA-O
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
4.5 Isomeric SMILES
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)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)
