3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
3.1062 -0.1808 0.6880 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4492 -2.3532 0.3864 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1107 -4.6931 0.2212 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4746 -2.4702 -0.9130 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1137 -0.1953 -0.2102 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1107 2.1306 1.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5567 2.2982 -0.4072 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4188 -4.2145 1.6101 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8829 -2.1801 -1.3742 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3735 -5.7471 -0.8538 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5480 1.6034 0.2486 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5795 5.9180 -0.3451 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9851 5.5312 -0.7410 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8463 -1.9039 1.6845 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9861 -1.6148 -0.0656 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5330 -1.2918 -0.1023 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0581 -1.4113 -0.0549 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7185 -0.1075 -0.5036 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1198 1.0955 0.2253 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5919 1.0635 0.1894 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8514 -2.5390 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7435 -3.4832 0.8893 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7666 -3.2389 0.7998 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2870 -3.3340 -0.6406 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7452 -4.5716 -1.3592 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7607 -4.7163 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9113 2.6755 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7674 1.8775 0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8299 4.0300 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4589 2.4374 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6049 4.5925 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5381 3.7903 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8433 4.3541 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7815 2.1335 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9843 3.4164 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8822 1.1491 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8511 0.0714 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9592 1.2909 -0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8905 -0.8588 0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9986 0.3608 -0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9643 -0.7140 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1828 -1.1442 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3988 -1.6494 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6366 0.0210 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4845 1.1256 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2448 1.2106 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1489 -3.4171 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1389 -2.6877 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0131 -3.6169 1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9941 -2.2489 1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3831 -3.3697 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9661 -4.5109 -2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3051 -3.9281 -1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1053 -5.6777 -1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2772 -3.3105 -0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4605 -0.9758 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1503 3.0422 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3731 -4.0302 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2547 -1.4020 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0359 -6.5040 -1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 0.8259 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7254 4.6463 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9515 3.8312 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3198 6.1958 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0266 -0.0567 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0125 2.1012 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8270 0.4825 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6429 -2.4468 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6388 -1.3543 -0.7380 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 21 1 0 0 0 0
2 22 1 0 0 0 0
3 22 1 0 0 0 0
3 26 1 0 0 0 0
4 17 1 0 0 0 0
4 55 1 0 0 0 0
5 18 1 0 0 0 0
5 56 1 0 0 0 0
6 20 1 0 0 0 0
6 27 1 0 0 0 0
7 19 1 0 0 0 0
7 57 1 0 0 0 0
8 23 1 0 0 0 0
8 58 1 0 0 0 0
9 24 1 0 0 0 0
9 59 1 0 0 0 0
10 25 1 0 0 0 0
10 60 1 0 0 0 0
11 30 1 0 0 0 0
11 34 1 0 0 0 0
12 31 1 0 0 0 0
12 64 1 0 0 0 0
13 33 2 0 0 0 0
14 39 1 0 0 0 0
14 68 1 0 0 0 0
15 41 1 0 0 0 0
15 69 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
18 19 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 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
28 61 1 0 0 0 0
29 31 1 0 0 0 0
29 62 1 0 0 0 0
30 32 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 63 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 65 1 0 0 0 0
38 40 2 0 0 0 0
38 66 1 0 0 0 0
39 41 2 0 0 0 0
40 41 1 0 0 0 0
40 67 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
4.2 InChI
InChI=1S/C26H28O15/c27-11-2-1-9(3-12(11)28)16-6-14(30)19-13(29)4-10(5-17(19)40-16)39-26-24(36)22(34)21(33)18(41-26)8-38-25-23(35)20(32)15(31)7-37-25/h1-6,15,18,20-29,31-36H,7-8H2/t15-,18-,20+,21-,22+,23-,24-,25+,26-/m1/s1
4.3 InChIKey
QOYOSTICCWYNER-AZQDDYIYSA-N
4.4 Canonical SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O
4.5 Isomeric SMILES
-
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)
