3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-3.7893 -0.1048 -0.5894 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1383 0.9903 1.3654 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9789 -1.8662 1.3054 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0524 -2.9135 -1.2245 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7202 -0.8076 2.8732 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9551 -0.7481 -3.1284 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5125 0.3165 0.6834 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6480 4.3751 -0.8490 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1656 2.3214 -0.9070 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9038 3.9156 -1.1869 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3877 -3.0718 -1.2063 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8923 -2.9268 1.1264 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6261 -1.7739 0.8560 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6407 -1.6673 -0.6690 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9617 -0.5516 1.4899 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2511 -1.3102 -1.2017 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6240 -0.2363 0.8206 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2657 -1.0834 -2.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9465 1.4433 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7983 0.6625 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8773 2.6870 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4199 1.1286 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4876 2.3704 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6601 3.1551 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7838 2.8370 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7390 0.7566 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9379 1.9280 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8263 -0.2098 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1007 -1.1974 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5817 -0.1377 1.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1296 -2.1121 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6106 -1.0524 1.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8845 -2.0395 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5701 -3.0771 -2.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1282 -2.6957 1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3764 -0.9130 -0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6328 0.3141 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5285 -2.1093 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9070 -1.0388 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9260 -0.2541 -2.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5815 -1.9797 -3.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3761 -2.6429 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4015 -3.5877 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1268 -1.5752 2.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6823 0.0444 -2.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8366 -0.2997 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7758 3.2909 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2465 4.5974 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4809 -1.2065 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3796 0.6259 2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1951 -0.9906 2.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8301 1.6404 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9411 -3.5369 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6955 -2.1595 -2.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5209 -3.2786 -2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9145 -3.9039 -3.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 42 1 0 0 0 0
4 14 1 0 0 0 0
4 43 1 0 0 0 0
5 15 1 0 0 0 0
5 44 1 0 0 0 0
6 18 1 0 0 0 0
6 45 1 0 0 0 0
7 22 1 0 0 0 0
7 26 1 0 0 0 0
8 24 1 0 0 0 0
8 48 1 0 0 0 0
9 27 1 0 0 0 0
9 52 1 0 0 0 0
10 25 2 0 0 0 0
11 31 1 0 0 0 0
11 34 1 0 0 0 0
12 33 1 0 0 0 0
12 53 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 24 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 49 1 0 0 0 0
30 32 2 0 0 0 0
30 50 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 51 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChI
InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m1/s1
4.3 InChIKey
YCUNOXSUHVGZRI-XMHBHJPISA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
4.5 Isomeric SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)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)
