3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
0.6623 -2.9137 -0.3994 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6491 -0.9447 0.8812 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5520 -2.9431 2.1442 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4061 -1.9462 -1.2108 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7397 -5.5288 -1.3786 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5351 1.8177 -0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8909 -2.0763 0.9386 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4818 -1.9413 0.6130 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2218 2.2323 -0.8353 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9432 3.9345 2.1436 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4604 2.5277 -2.4051 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3936 3.9449 -0.2160 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7428 -3.1507 0.7460 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7145 -1.8182 0.0251 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5410 -3.8994 0.1747 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2313 -1.6073 -0.2352 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9165 -4.8817 -0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4712 -0.2274 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4253 1.0586 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7869 -0.9078 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9594 -0.1009 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7707 1.2258 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8367 1.8144 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2433 -0.6510 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8670 2.0125 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5650 1.8173 -1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 2.5274 1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3381 0.1378 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1505 1.4670 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4983 3.2428 1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7595 2.5325 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2261 3.2454 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6777 -3.7053 0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1655 -1.0048 0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9723 -4.4141 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0708 -1.0597 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6193 -5.6403 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3558 -4.3724 -1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3105 -2.4275 2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3357 -1.0936 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3643 -6.0187 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7161 3.0476 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2066 1.2700 -2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7423 2.5308 2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3408 -0.2825 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6521 -2.3921 0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9102 3.1230 -1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7811 4.3689 1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0352 3.3092 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9472 3.5732 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 39 1 0 0 0 0
4 14 1 0 0 0 0
4 40 1 0 0 0 0
5 17 1 0 0 0 0
5 41 1 0 0 0 0
6 19 1 0 0 0 0
6 22 1 0 0 0 0
7 20 2 0 0 0 0
8 24 1 0 0 0 0
8 46 1 0 0 0 0
9 29 1 0 0 0 0
9 47 1 0 0 0 0
10 30 1 0 0 0 0
10 48 1 0 0 0 0
11 31 1 0 0 0 0
11 49 1 0 0 0 0
12 32 1 0 0 0 0
12 50 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
25 42 1 0 0 0 0
26 31 1 0 0 0 0
26 43 1 0 0 0 0
27 30 2 0 0 0 0
27 44 1 0 0 0 0
28 29 2 0 0 0 0
28 45 1 0 0 0 0
30 32 1 0 0 0 0
31 32 2 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
4.2 InChI
InChI=1S/C20H18O12/c21-5-12-15(27)17(29)20(31-12)32-19-16(28)13-8(23)3-7(22)4-11(13)30-18(19)6-1-9(24)14(26)10(25)2-6/h1-4,12,15,17,20-27,29H,5H2/t12-,15-,17+,20-/m0/s1
4.3 InChIKey
OXJKSVCEIOYZQL-IEGSVRCHSA-N
4.4 Canonical SMILES
C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O
4.5 Isomeric SMILES
C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)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)
