3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
3.5575 -0.4053 -0.4416 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8105 0.5047 1.5728 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1108 -1.5736 1.2542 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8673 -1.4365 -1.6229 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4739 0.5183 2.5290 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0270 -0.5056 -3.1369 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8055 0.3775 0.4205 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8565 4.3410 -0.4122 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6852 4.1918 -1.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1057 2.8247 -1.0988 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4728 -2.3309 -0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2301 -0.6778 0.5743 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7704 -1.3556 -0.7166 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0428 -0.3469 1.4788 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6324 -0.5667 -1.3687 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9319 0.3594 0.7019 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0780 -1.2846 -2.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7065 1.1137 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4840 0.4446 0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6322 1.0858 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8130 2.4212 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3777 -0.9575 1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5245 2.3912 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6980 3.0649 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7172 3.0452 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6648 -1.9897 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9295 0.9838 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9620 2.2395 -0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1602 -2.9415 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1200 0.1154 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5599 -3.0755 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1928 -3.9428 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4070 -0.7115 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9605 0.1199 1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5338 -1.5333 -1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0872 -0.7020 1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3738 -1.5287 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2889 -2.2769 1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8137 0.2254 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4509 -2.3815 -0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6621 -1.2585 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9728 0.4291 -1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2803 1.3520 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8416 -1.4175 -3.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6657 -2.2648 -2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8455 -1.7745 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1528 -0.5304 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8173 1.3341 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3556 -0.3939 -2.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7557 2.9589 0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5764 -1.0947 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1070 -1.1128 2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6702 -1.9670 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0217 4.6833 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8974 -2.2775 1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2712 -3.1019 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6543 -4.0184 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2224 -3.8122 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0976 -4.9618 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4699 -3.8325 -1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7605 -0.7274 -2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7486 0.7588 1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8447 2.1973 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7515 -2.1756 -1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6965 -0.6490 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1167 -2.9775 1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7428 -2.6137 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7310 -1.2842 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 46 1 0 0 0 0
4 13 1 0 0 0 0
4 47 1 0 0 0 0
5 14 1 0 0 0 0
5 48 1 0 0 0 0
6 17 1 0 0 0 0
6 49 1 0 0 0 0
7 20 1 0 0 0 0
7 27 1 0 0 0 0
8 24 1 0 0 0 0
8 54 1 0 0 0 0
9 25 2 0 0 0 0
10 28 1 0 0 0 0
10 63 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
21 50 1 0 0 0 0
22 26 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 28 1 0 0 0 0
26 29 2 0 0 0 0
26 53 1 0 0 0 0
27 28 2 0 0 0 0
27 30 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
30 33 2 0 0 0 0
30 34 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 35 1 0 0 0 0
33 61 1 0 0 0 0
34 36 2 0 0 0 0
34 62 1 0 0 0 0
35 37 2 0 0 0 0
35 64 1 0 0 0 0
36 37 1 0 0 0 0
36 65 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChI
InChI=1S/C27H30O11/c1-12(2)4-9-15-17(36-27-24(34)22(32)20(30)18(11-28)37-27)10-16(29)19-21(31)23(33)25(38-26(15)19)13-5-7-14(35-3)8-6-13/h4-8,10,18,20,22,24,27-30,32-34H,9,11H2,1-3H3/t18-,20-,22+,24-,27-/m1/s1
4.3 InChIKey
IYCPMVXIUPYNHI-WPKKLUCLSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)OC4C(C(C(C(O4)CO)O)O)O)C
4.5 Isomeric SMILES
CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C
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)
