3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
2.7263 0.5504 -1.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7960 1.0051 1.2988 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5993 -2.3958 -0.6419 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1003 2.7938 1.7582 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4697 -0.3319 0.4386 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4736 -1.6889 -1.8066 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8320 2.8434 -1.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9376 -3.7645 -3.1060 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6441 4.9901 2.6954 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0616 -5.1251 -0.4764 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2118 -0.1510 0.4018 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0365 2.1967 -0.6033 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6706 4.0855 -1.3775 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3121 3.1705 -0.9721 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5918 -5.7665 2.7422 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4507 -0.8327 -0.8030 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8290 3.1331 1.2036 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0518 -1.6574 -1.9413 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7007 2.5872 -0.2063 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4874 1.1010 0.0417 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5420 -3.0983 -1.9098 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9347 -1.0127 -0.7264 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0162 -3.1321 -1.7930 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7724 2.3069 1.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6224 4.6331 1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4928 -4.5570 -1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8148 0.1385 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9073 -0.5808 0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9922 1.4955 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3789 1.9512 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4206 1.0998 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8248 -1.9396 1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6518 3.2158 -1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7444 1.5079 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4026 -3.0129 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1687 -2.1522 2.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9767 3.6218 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0211 2.7698 -0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3244 -4.2989 1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0905 -3.4382 2.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6683 -4.5116 2.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3308 2.2509 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8957 -1.1791 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8463 -1.1883 -2.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8253 3.0182 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4457 0.5714 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0136 -3.6259 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4760 -0.5788 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5491 -2.6998 -2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9662 2.1780 2.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7640 2.7126 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6638 4.9438 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4304 5.1768 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7545 -5.1758 -2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5946 -4.5559 -1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1212 3.1184 2.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6879 -2.0766 -0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7041 2.3678 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5243 -3.3049 -3.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5141 5.9525 2.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6997 -6.0234 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5131 0.8026 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9134 -2.8652 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7177 -1.3281 2.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1980 4.6044 -1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7765 -5.1271 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5792 -3.5976 3.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7958 3.7015 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2939 2.7332 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2938 2.0397 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3016 1.3379 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0427 -6.3849 2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 17 1 0 0 0 0
4 56 1 0 0 0 0
5 22 1 0 0 0 0
5 27 1 0 0 0 0
6 18 1 0 0 0 0
6 57 1 0 0 0 0
7 19 1 0 0 0 0
7 58 1 0 0 0 0
8 21 1 0 0 0 0
8 59 1 0 0 0 0
9 25 1 0 0 0 0
9 60 1 0 0 0 0
10 26 1 0 0 0 0
10 61 1 0 0 0 0
11 28 1 0 0 0 0
11 31 1 0 0 0 0
12 29 2 0 0 0 0
13 33 1 0 0 0 0
13 68 1 0 0 0 0
14 38 1 0 0 0 0
14 42 1 0 0 0 0
15 41 1 0 0 0 0
15 72 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
23 26 1 0 0 0 0
23 49 1 0 0 0 0
24 50 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 28 2 0 0 0 0
27 29 1 0 0 0 0
28 32 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 33 2 0 0 0 0
31 34 2 0 0 0 0
32 35 2 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
34 38 1 0 0 0 0
34 62 1 0 0 0 0
35 39 1 0 0 0 0
35 63 1 0 0 0 0
36 40 2 0 0 0 0
36 64 1 0 0 0 0
37 38 2 0 0 0 0
37 65 1 0 0 0 0
39 41 2 0 0 0 0
39 66 1 0 0 0 0
40 41 1 0 0 0 0
40 67 1 0 0 0 0
42 69 1 0 0 0 0
42 70 1 0 0 0 0
42 71 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[(2S,3R,4S,5S,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-(4-hydroxyphenyl)-7-methoxychromen-4-one
4.2 InChI
InChI=1S/C27H30O15/c1-37-13-6-14(31)17-15(7-13)39-21(11-2-4-12(30)5-3-11)22(19(17)33)41-25-23(20(34)18(32)16(8-28)40-25)42-26-24(35)27(36,9-29)10-38-26/h2-7,16,18,20,23-26,28-32,34-36H,8-10H2,1H3/t16-,18-,20+,23-,24+,25+,26+,27-/m1/s1
4.3 InChIKey
YNTOLJZMFPWELF-OGBUFVBUSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(CO)O)O)C5=CC=C(C=C5)O)O
4.5 Isomeric SMILES
COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)C5=CC=C(C=C5)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)
