3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
0.8748 -2.4235 0.9483 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9877 -1.4492 -0.2064 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2389 -0.5684 -0.4860 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7877 -3.8567 -1.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3705 -0.9763 2.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2051 1.5038 0.2174 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7639 0.7904 -0.6893 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3511 -2.3543 -0.7777 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9013 -2.9309 -0.7544 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8693 0.6253 0.2893 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5456 -1.8318 1.5773 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7312 1.7544 -1.5918 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2146 4.7356 -1.7070 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0228 0.0085 0.1276 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8814 5.1700 0.8093 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5773 -1.6273 -0.3160 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2364 -3.1000 -0.0854 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8593 -0.7339 0.6969 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2863 -3.2865 -0.0301 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6391 -1.0300 0.7195 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6744 -4.7143 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5468 -0.1809 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4452 -0.1861 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8990 1.0737 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6106 -1.1972 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9221 -0.1342 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9938 -0.7379 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2193 0.5949 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9094 2.1480 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0674 -1.6195 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6325 0.7929 -1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5387 -1.0149 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5222 1.0557 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5215 2.9458 -0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3598 2.3675 1.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3697 -1.1564 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5969 0.1784 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9260 -0.9663 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0198 0.8418 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6667 -0.0379 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5846 3.9622 -0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4231 3.3841 1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0354 4.1814 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2835 -1.3522 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7091 -3.4511 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9862 0.3299 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7275 -3.0737 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0711 -0.5226 1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7644 -4.8122 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2942 -5.4379 -0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2890 -4.9765 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3530 -3.5734 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9264 -0.3613 2.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1273 1.4753 -1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9781 -1.7357 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7017 2.0952 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9496 2.7760 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6555 1.7593 2.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2125 -1.8346 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0005 3.5499 2.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7700 -3.3649 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4871 -0.1126 0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4748 -1.9370 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1179 2.2770 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6957 4.4404 -2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2806 -0.3685 0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0317 5.6192 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
4 17 1 0 0 0 0
4 52 1 0 0 0 0
5 18 1 0 0 0 0
5 53 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 23 2 0 0 0 0
8 25 2 0 0 0 0
9 30 1 0 0 0 0
9 61 1 0 0 0 0
10 37 1 0 0 0 0
10 62 1 0 0 0 0
11 38 1 0 0 0 0
11 63 1 0 0 0 0
12 39 1 0 0 0 0
12 64 1 0 0 0 0
13 41 1 0 0 0 0
13 65 1 0 0 0 0
14 40 1 0 0 0 0
14 66 1 0 0 0 0
15 43 1 0 0 0 0
15 67 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
24 29 1 0 0 0 0
25 27 1 0 0 0 0
26 31 2 0 0 0 0
26 32 1 0 0 0 0
27 28 1 0 0 0 0
27 30 2 0 0 0 0
28 33 2 0 0 0 0
29 34 2 0 0 0 0
29 35 1 0 0 0 0
30 36 1 0 0 0 0
31 39 1 0 0 0 0
31 54 1 0 0 0 0
32 38 2 0 0 0 0
32 55 1 0 0 0 0
33 37 1 0 0 0 0
33 56 1 0 0 0 0
34 41 1 0 0 0 0
34 57 1 0 0 0 0
35 42 2 0 0 0 0
35 58 1 0 0 0 0
36 37 2 0 0 0 0
36 59 1 0 0 0 0
38 40 1 0 0 0 0
39 40 2 0 0 0 0
41 43 2 0 0 0 0
42 43 1 0 0 0 0
42 60 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2S,3R,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,4,5-trihydroxybenzoate
4.2 InChI
InChI=1S/C28H24O15/c1-9-20(35)25(42-27(39)11-5-16(33)21(36)17(34)6-11)23(38)28(40-9)43-26-22(37)19-15(32)7-12(29)8-18(19)41-24(26)10-2-3-13(30)14(31)4-10/h2-9,20,23,25,28-36,38H,1H3/t9-,20-,23+,25+,28-/m0/s1
4.3 InChIKey
JFLAOPHOUGDFGC-ILADGKKJSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O
4.5 Isomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)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)
