3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
3.5039 -0.2186 0.3542 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4782 -3.7091 0.8838 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4711 -2.7316 -0.9678 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9074 1.2899 -1.3794 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2968 -0.7339 -2.7874 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7103 -0.8572 2.3370 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4954 -2.7819 1.9920 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9920 5.5389 -0.3222 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4379 2.8042 2.9379 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2768 -0.9921 2.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9783 1.7209 2.7241 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3783 -1.6967 -1.9307 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1376 -3.2624 -2.4307 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6677 -2.3354 0.5551 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1383 -2.2228 -0.8951 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3522 -1.5802 0.7594 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1212 -0.7703 -1.3713 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7936 -0.0907 -1.0359 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9229 -1.5794 2.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8070 2.0702 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5617 -1.5806 2.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5300 1.5135 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9620 3.4230 -0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4082 2.3097 -0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8402 4.2190 -0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6337 -0.7108 2.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5631 3.6624 -0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9234 1.7292 -1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9115 -1.2597 2.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4790 0.6548 2.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6022 1.4718 2.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0347 -0.4427 2.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2376 0.5774 -1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8800 0.9230 2.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5828 -0.0211 -1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7314 -1.3740 -2.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7077 0.7649 -1.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0047 -1.9407 -2.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9811 0.1983 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1296 -1.1545 -1.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4747 -0.8247 -1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4419 -1.9425 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5332 -2.8582 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5493 -2.0329 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9582 -0.2129 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0229 -0.5755 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8325 -2.5915 2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6612 -1.0465 2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7818 -4.0633 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0380 -2.1759 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5695 -1.2338 -3.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3922 0.4666 -1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9574 3.8562 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3083 4.2881 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6870 2.2896 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0389 -2.3233 2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5038 1.1104 2.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1138 5.9363 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4832 0.0104 -2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8565 -1.9913 -2.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6409 1.8257 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4874 3.0071 2.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1891 -1.9448 2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8090 0.8693 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6783 2.6331 2.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2551 -3.6462 -2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4408 -0.4363 -0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5474 -0.0268 -2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3889 -1.4217 -1.7460 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 14 1 0 0 0 0
2 49 1 0 0 0 0
3 15 1 0 0 0 0
3 50 1 0 0 0 0
4 18 1 0 0 0 0
4 20 1 0 0 0 0
5 17 1 0 0 0 0
5 51 1 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
7 21 2 0 0 0 0
8 25 1 0 0 0 0
8 58 1 0 0 0 0
9 31 1 0 0 0 0
9 62 1 0 0 0 0
10 32 1 0 0 0 0
10 63 1 0 0 0 0
11 34 1 0 0 0 0
11 65 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 38 1 0 0 0 0
13 66 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 26 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
23 25 2 0 0 0 0
23 53 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 27 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 54 1 0 0 0 0
28 33 2 0 0 0 0
28 55 1 0 0 0 0
29 32 1 0 0 0 0
29 56 1 0 0 0 0
30 31 2 0 0 0 0
30 57 1 0 0 0 0
31 34 1 0 0 0 0
32 34 2 0 0 0 0
33 35 1 0 0 0 0
33 59 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 60 1 0 0 0 0
37 39 2 0 0 0 0
37 61 1 0 0 0 0
38 40 2 0 0 0 0
39 40 1 0 0 0 0
39 64 1 0 0 0 0
41 67 1 0 0 0 0
41 68 1 0 0 0 0
41 69 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
4.2 InChI
InChI=1S/C28H28O13/c1-38-21-5-4-13(8-18(21)30)2-3-14-6-16(29)11-17(7-14)40-28-26(36)25(35)24(34)22(41-28)12-39-27(37)15-9-19(31)23(33)20(32)10-15/h2-11,22,24-26,28-36H,12H2,1H3/b3-2+/t22-,24-,25+,26-,28-/m1/s1
4.3 InChIKey
HEOKFDGOFROELJ-XJVIDBJFSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O
4.5 Isomeric SMILES
COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)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)
