3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
3.3835 0.0549 -0.2518 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5784 -2.1316 -0.3745 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6998 1.4428 0.4477 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2774 -1.2273 -0.4970 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1481 -3.0932 0.3183 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6428 2.6392 0.3217 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7601 -0.9054 -1.8694 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7172 4.7430 -0.6301 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1983 -0.8522 1.9485 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0226 0.9737 0.2198 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7475 0.5850 -0.1756 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0696 -0.8676 0.1756 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3418 0.9598 0.2997 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9445 -1.8053 -0.2625 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5799 -1.2861 0.1904 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9528 2.3670 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2828 -1.8204 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3933 -1.5152 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8492 -1.8065 1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9315 -1.1958 -0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3648 -1.1823 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1383 3.8735 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4755 -1.4880 1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7705 -0.8463 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6301 -0.5181 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7525 4.0195 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0621 -0.5732 -1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0411 -0.1281 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0441 -1.0994 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3814 1.2150 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3810 -0.7292 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7183 1.5850 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7182 0.6129 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8393 0.7157 -1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2666 -0.9782 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2737 0.9172 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9693 -1.9363 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5187 -1.3332 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9583 2.4314 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6419 3.1114 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6443 2.3121 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9675 -0.6055 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4107 -3.6604 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7339 -1.5259 -2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5244 -2.0592 2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7942 -1.4871 2.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7779 3.9396 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1015 3.2524 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3559 5.0025 0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5878 -0.3513 -2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7974 -2.1499 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6135 1.9847 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1505 -1.4962 -0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9747 2.6321 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5770 0.1757 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 41 1 0 0 0 0
4 12 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 16 1 0 0 0 0
6 22 1 0 0 0 0
7 20 1 0 0 0 0
7 27 1 0 0 0 0
8 22 2 0 0 0 0
9 24 2 0 0 0 0
10 33 1 0 0 0 0
10 55 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 23 2 0 0 0 0
19 45 1 0 0 0 0
20 21 2 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 26 1 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
30 32 2 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
31 53 1 0 0 0 0
32 33 1 0 0 0 0
32 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
4.2 InChI
InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3/t18-,20-,21+,22-,23-/m1/s1
4.3 InChIKey
ZMOZJTDOTOZVRT-DODNOZFWSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O
4.5 Isomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)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)
