3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
2.6642 -1.1869 -0.4937 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6103 -0.8195 1.8443 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7291 -2.5547 -0.6575 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4104 -0.5307 2.7364 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1255 -3.9410 -1.2471 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0676 -0.7323 0.5643 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6334 -0.3694 -0.0370 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6899 -5.0259 -0.4598 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2112 2.1117 3.6311 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8667 -3.6503 -2.3772 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5364 1.7807 -0.1373 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2299 -1.8744 1.6374 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7869 -1.8310 2.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1871 2.0194 0.7820 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7090 3.2135 -3.9623 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9081 3.9600 -2.4344 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6721 -2.2103 -0.4158 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6115 0.4293 2.0443 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4301 0.0238 0.5935 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9187 -3.2352 -1.5225 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4294 -1.1176 0.7007 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7498 -4.2145 -1.6346 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2940 -1.5636 -0.5735 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5648 -3.4389 -1.7732 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1838 0.2999 2.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2128 1.8096 2.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7799 -4.3584 -1.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1551 -0.1002 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3283 1.1038 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3259 -0.7781 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6075 -0.0604 1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2201 1.8522 -0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6452 1.1872 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7703 -0.6160 1.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8484 1.8887 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2748 2.1854 -2.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8833 2.2270 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9725 0.0875 1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0117 1.3373 0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7739 2.8936 -2.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9322 2.9350 -0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8775 3.2684 -1.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1564 3.2911 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9980 4.3043 -1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7182 -2.7302 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0647 -2.7126 -2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0055 0.8446 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9363 -2.0769 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9099 -4.8868 -2.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2798 -0.9423 -1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5456 -2.8317 -2.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1202 0.0904 3.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5823 1.1832 2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6424 2.5806 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2511 1.8339 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0729 -4.6827 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5924 -5.2340 -2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4617 -0.2584 3.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2542 -4.5893 -1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0446 -1.0607 0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0630 -5.7490 -0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6036 2.9956 3.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6278 -4.2553 -2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8166 2.8550 -0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1330 1.8914 -2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9244 1.9974 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8822 -0.3378 1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7518 3.2006 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9028 -2.2284 2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1247 2.8737 -4.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5205 4.0015 0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8767 3.2000 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1753 3.6913 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7267 4.8472 -2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5067 3.4135 -1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6851 4.9835 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 21 1 0 0 0 0
2 25 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 18 1 0 0 0 0
4 58 1 0 0 0 0
5 20 1 0 0 0 0
5 59 1 0 0 0 0
6 23 1 0 0 0 0
6 28 1 0 0 0 0
7 19 1 0 0 0 0
7 60 1 0 0 0 0
8 22 1 0 0 0 0
8 61 1 0 0 0 0
9 26 1 0 0 0 0
9 62 1 0 0 0 0
10 27 1 0 0 0 0
10 63 1 0 0 0 0
11 29 1 0 0 0 0
11 33 1 0 0 0 0
12 30 2 0 0 0 0
13 34 1 0 0 0 0
13 69 1 0 0 0 0
14 39 1 0 0 0 0
14 43 1 0 0 0 0
15 40 1 0 0 0 0
15 70 1 0 0 0 0
16 42 1 0 0 0 0
16 44 1 0 0 0 0
17 20 1 0 0 0 0
17 23 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
24 27 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
31 33 1 0 0 0 0
31 34 2 0 0 0 0
32 36 2 0 0 0 0
32 37 1 0 0 0 0
33 35 2 0 0 0 0
34 38 1 0 0 0 0
35 39 1 0 0 0 0
35 64 1 0 0 0 0
36 40 1 0 0 0 0
36 65 1 0 0 0 0
37 41 2 0 0 0 0
37 66 1 0 0 0 0
38 39 2 0 0 0 0
38 67 1 0 0 0 0
40 42 2 0 0 0 0
41 42 1 0 0 0 0
41 68 1 0 0 0 0
43 71 1 0 0 0 0
43 72 1 0 0 0 0
43 73 1 0 0 0 0
44 74 1 0 0 0 0
44 75 1 0 0 0 0
44 76 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one
4.2 InChI
InChI=1S/C28H32O16/c1-38-12-6-14(32)18-16(7-12)41-22(11-3-4-15(39-2)13(31)5-11)23(20(18)34)43-26-24(21(35)19(33)17(8-29)42-26)44-27-25(36)28(37,9-30)10-40-27/h3-7,17,19,21,24-27,29-33,35-37H,8-10H2,1-2H3/t17-,19+,21+,24-,25+,26+,27+,28-/m1/s1
4.3 InChIKey
WEUAMJXXXHKXGE-DORMBUOXSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O)O
4.5 Isomeric SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)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)
