3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
3.2699 -0.2974 1.0141 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5157 3.0981 -0.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2149 -2.0704 -0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5014 0.3359 -0.7897 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1387 3.1448 -0.6888 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4649 -1.9874 1.5917 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6622 -4.8179 1.7486 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1503 -5.5727 -0.5967 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8809 5.8152 -0.3172 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4713 -2.6700 -2.1142 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0431 1.1568 -1.7097 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8102 1.8567 3.0048 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0755 0.3998 0.7167 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1489 0.3631 -2.8729 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2348 1.1721 0.9593 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1282 -1.3663 0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 0.7991 0.1008 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7475 1.2883 -0.0375 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3939 1.9147 0.6386 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8132 2.6276 -0.7713 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8398 3.6334 -0.1540 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4709 -1.5397 0.3409 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1606 -2.4961 1.3138 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2790 -3.9010 0.7226 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9452 -4.3713 0.1420 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3485 -3.3058 -0.7805 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9337 1.5065 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8065 4.9417 -0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9628 -3.7028 -1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3121 1.1394 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2150 1.5000 1.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0337 0.7654 -0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1290 1.1259 1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7530 0.7578 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7170 0.3748 -1.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1382 -0.0055 -1.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7198 0.0209 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1393 -0.3401 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0317 0.5928 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5878 -1.6137 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3727 0.2523 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9286 -1.9543 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8212 -1.0213 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6960 2.4505 1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9838 0.4602 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2303 1.3526 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7098 2.1624 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5854 2.4786 -1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1188 3.8669 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0999 -1.4236 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6223 -2.5255 2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0710 -3.9418 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2497 -4.6036 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9885 -3.1401 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7881 5.4248 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4676 4.7722 -1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1325 0.2985 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2649 -3.8150 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9931 -4.6339 -1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3461 3.2913 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9558 -1.9417 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9854 -4.7915 2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7557 -5.3740 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6938 1.1189 2.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8725 6.6388 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4176 -2.9347 -2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5108 0.8561 -2.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1594 1.7913 3.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6664 -0.2940 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6297 1.5692 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9064 -2.3563 -1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2644 -2.9504 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2543 -2.2841 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5194 3.0534 1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3198 2.9726 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9445 2.3789 2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 22 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 22 1 0 0 0 0
3 26 1 0 0 0 0
4 18 1 0 0 0 0
4 57 1 0 0 0 0
5 20 1 0 0 0 0
5 60 1 0 0 0 0
6 23 1 0 0 0 0
6 61 1 0 0 0 0
7 24 1 0 0 0 0
7 62 1 0 0 0 0
8 25 1 0 0 0 0
8 63 1 0 0 0 0
9 28 1 0 0 0 0
9 65 1 0 0 0 0
10 29 1 0 0 0 0
10 66 1 0 0 0 0
11 30 1 0 0 0 0
11 67 1 0 0 0 0
12 31 1 0 0 0 0
12 68 1 0 0 0 0
13 34 1 0 0 0 0
13 37 1 0 0 0 0
14 35 2 0 0 0 0
15 41 1 0 0 0 0
15 44 1 0 0 0 0
16 43 1 0 0 0 0
16 73 1 0 0 0 0
17 18 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 27 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
21 28 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
26 29 1 0 0 0 0
26 54 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 32 1 0 0 0 0
31 33 2 0 0 0 0
32 34 2 0 0 0 0
32 35 1 0 0 0 0
33 34 1 0 0 0 0
33 64 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 69 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 70 1 0 0 0 0
40 42 2 0 0 0 0
40 71 1 0 0 0 0
41 43 2 0 0 0 0
42 43 1 0 0 0 0
42 72 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
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
4.2 InChI
InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-27(24(38)21(35)16(7-29)42-26)44-28-25(39)23(37)20(34)17(8-30)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/s1
4.3 InChIKey
AQQFWSYLUDMDBP-ODEMIOGVSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
4.5 Isomeric SMILES
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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)
