3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
3.7778 -0.6914 0.2393 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8591 -2.4955 -0.5761 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7928 -0.2447 0.9790 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3505 1.5302 0.8103 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1004 2.1177 0.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6638 -2.9082 -0.9441 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6422 1.6096 -1.8987 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9950 -1.7194 -1.5688 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4118 -1.8928 1.7474 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0129 -1.6270 0.1729 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6104 -0.2198 0.1780 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6150 -1.6213 -0.4502 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6258 0.7973 0.7555 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2415 0.6519 0.1236 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9513 -2.9918 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0497 1.5365 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0339 1.1926 1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7524 1.8868 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2927 1.1992 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4259 1.8935 -1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5966 1.5496 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9797 1.5572 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9982 0.9012 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3744 0.9696 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4396 0.1998 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6958 -1.1057 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1506 0.8246 0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7007 -1.8137 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1554 0.1166 1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4305 -1.2026 1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9758 -2.0107 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9254 0.0774 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6565 -1.3336 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5666 0.6920 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2896 0.9396 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8263 -3.3094 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5234 -3.7548 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8923 -2.1671 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3908 -0.9086 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1619 2.2307 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1676 -2.2222 -0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2666 0.9227 2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5332 2.1748 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0564 0.9435 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2082 2.1720 -2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1735 2.1342 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8687 0.2883 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9422 1.8516 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9165 -2.8420 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7207 0.5980 2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3246 -2.6280 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4662 -2.7881 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 38 1 0 0 0 0
3 11 1 0 0 0 0
3 39 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 13 1 0 0 0 0
5 40 1 0 0 0 0
6 15 1 0 0 0 0
6 41 1 0 0 0 0
7 24 2 0 0 0 0
8 26 1 0 0 0 0
8 51 1 0 0 0 0
9 30 1 0 0 0 0
9 52 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
18 20 2 0 0 0 0
18 43 1 0 0 0 0
19 21 2 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 30 1 0 0 0 0
29 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
4.2 InChI
InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1
4.3 InChIKey
YNWXJFQOCHMPCK-LXGDFETPSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O
4.5 Isomeric SMILES
C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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)
