3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
-1.1109 1.4910 0.6535 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1487 -0.9552 1.7483 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9884 0.8680 1.5678 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1929 -0.0099 4.3654 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4058 2.7895 3.8514 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4643 0.3491 -1.1132 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9146 -2.5538 0.6436 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1821 -1.5475 2.2577 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8929 -3.4781 1.8291 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6138 -3.0789 -2.0416 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6561 0.2711 -1.4596 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7034 -4.3397 -2.3349 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6434 3.4045 -3.0779 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2566 -2.0903 -2.7763 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5149 5.7940 -2.2568 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4046 0.6657 3.3881 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2076 1.8332 2.8131 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9925 -0.3110 2.2855 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4469 2.4703 1.6418 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2941 0.4213 1.1412 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2725 3.5457 0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9988 0.3172 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9161 -1.8660 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4733 0.8918 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5720 -0.9785 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6329 -1.5426 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0656 -1.9254 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0248 -0.8459 -0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9575 2.1740 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2393 -2.7579 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3415 -3.1150 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8227 -0.7891 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0271 -1.3611 -1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8886 2.1891 -1.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5387 3.3739 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2420 -3.2708 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6352 -2.5741 -1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9025 -0.8448 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4213 -3.1708 -1.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4013 3.4029 -2.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0516 4.5876 -0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2019 -2.0358 -1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9827 4.6022 -1.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5155 1.0423 3.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1975 1.4868 2.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3521 -1.0791 2.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5250 2.9469 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1848 -0.2344 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1889 3.1195 0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5445 4.3540 1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7111 3.9749 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9618 -0.3951 3.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5345 3.1271 4.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7390 -4.0030 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5939 0.1480 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3350 -0.8202 -2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4353 1.2544 -2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3724 3.3784 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7205 -4.2161 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5085 5.5183 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4321 -4.2862 1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9227 -3.9227 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3021 0.9985 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4798 -4.1972 -2.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9189 2.4868 -3.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6782 -1.2137 -2.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2252 5.6164 -2.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
4 16 1 0 0 0 0
4 52 1 0 0 0 0
5 17 1 0 0 0 0
5 53 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 23 2 0 0 0 0
8 25 2 0 0 0 0
9 30 1 0 0 0 0
9 61 1 0 0 0 0
10 37 1 0 0 0 0
10 62 1 0 0 0 0
11 38 1 0 0 0 0
11 63 1 0 0 0 0
12 39 1 0 0 0 0
12 64 1 0 0 0 0
13 40 1 0 0 0 0
13 65 1 0 0 0 0
14 42 1 0 0 0 0
14 66 1 0 0 0 0
15 43 1 0 0 0 0
15 67 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 44 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 21 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 27 1 0 0 0 0
24 29 1 0 0 0 0
25 26 1 0 0 0 0
26 28 1 0 0 0 0
26 30 2 0 0 0 0
27 31 2 0 0 0 0
27 32 1 0 0 0 0
28 33 2 0 0 0 0
29 34 2 0 0 0 0
29 35 1 0 0 0 0
30 36 1 0 0 0 0
31 39 1 0 0 0 0
31 54 1 0 0 0 0
32 38 2 0 0 0 0
32 55 1 0 0 0 0
33 37 1 0 0 0 0
33 56 1 0 0 0 0
34 40 1 0 0 0 0
34 57 1 0 0 0 0
35 41 2 0 0 0 0
35 58 1 0 0 0 0
36 37 2 0 0 0 0
36 59 1 0 0 0 0
38 42 1 0 0 0 0
39 42 2 0 0 0 0
40 43 2 0 0 0 0
41 43 1 0 0 0 0
41 60 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate
4.2 InChI
InChI=1S/C28H24O15/c1-9-20(35)23(38)26(42-27(39)11-5-16(33)21(36)17(34)6-11)28(40-9)43-25-22(37)19-15(32)7-12(29)8-18(19)41-24(25)10-2-3-13(30)14(31)4-10/h2-9,20,23,26,28-36,38H,1H3/t9-,20-,23+,26+,28-/m0/s1
4.3 InChIKey
KTTNFIOZYNBKEY-YIOJSCHVSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
4.5 Isomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C5=CC(=C(C(=C5)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)
