3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
3.5596 -0.1094 0.1519 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7977 2.0172 0.7360 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8455 -1.3802 -0.8487 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4787 1.0216 0.6298 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3831 3.0556 0.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7666 -2.5022 -0.9443 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5588 0.5884 1.9767 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6520 2.1324 -2.5269 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0486 -3.2469 1.1160 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9994 1.3057 -1.7728 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8510 -3.0066 -0.6221 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7315 -2.6481 1.3244 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9411 -0.3663 -0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9125 -0.6549 -0.0521 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2616 0.8330 -0.0937 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4979 -0.8959 -0.5843 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1567 1.6785 0.5396 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7805 1.2907 -0.0013 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0832 -2.3572 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4952 1.7971 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6037 1.3003 1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0555 2.0711 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7290 1.0783 1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8280 -2.9617 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1683 1.3520 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2770 1.8494 -1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5804 1.1061 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4914 -3.0663 -0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4507 0.5934 0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8768 0.3830 1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8873 0.3427 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7233 -2.8824 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8144 1.3629 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3275 -0.9168 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1758 1.1246 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6888 -1.1549 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6130 -0.1342 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0057 -1.0214 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4562 1.1657 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4239 -0.6227 -1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1786 1.5796 1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7165 1.5671 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7367 -2.9989 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1819 -2.6771 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7660 -1.0658 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1559 0.4634 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2702 3.2818 0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9490 1.0864 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7462 2.4760 -1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4425 -4.0538 -1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4445 -2.2880 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4111 0.0160 2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1151 2.4627 -3.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4893 2.3499 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6214 -1.7225 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8856 1.9283 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0232 -2.1375 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6595 -2.8967 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4340 0.4483 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 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 45 1 0 0 0 0
4 15 1 0 0 0 0
4 46 1 0 0 0 0
5 17 1 0 0 0 0
5 47 1 0 0 0 0
6 19 1 0 0 0 0
6 24 1 0 0 0 0
7 23 1 0 0 0 0
7 30 1 0 0 0 0
8 26 1 0 0 0 0
8 53 1 0 0 0 0
9 24 2 0 0 0 0
10 27 2 0 0 0 0
11 32 1 0 0 0 0
11 58 1 0 0 0 0
12 32 2 0 0 0 0
13 37 1 0 0 0 0
13 59 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 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
21 48 1 0 0 0 0
22 26 1 0 0 0 0
22 49 1 0 0 0 0
23 25 1 0 0 0 0
24 28 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 29 1 0 0 0 0
28 32 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
33 35 1 0 0 0 0
33 54 1 0 0 0 0
34 36 2 0 0 0 0
34 55 1 0 0 0 0
35 37 2 0 0 0 0
35 56 1 0 0 0 0
36 37 1 0 0 0 0
36 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
4.2 InChI
InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)/t16-,21-,22+,23-,24-/m1/s1
4.3 InChIKey
FRAUJUKWSKMNJY-RSEYPYQYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O
4.5 Isomeric SMILES
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=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)
