3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
0.4689 1.0222 -0.8717 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4080 -2.1262 -0.9957 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2625 1.5279 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8740 -2.9005 0.2821 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0890 2.2422 0.2140 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9819 1.9492 0.2441 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6234 -1.1197 -0.3737 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3426 -0.6249 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3757 -0.0085 -1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7209 -1.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6777 -0.0529 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8580 -0.7718 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6628 0.5466 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8547 -0.6691 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9294 1.3600 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1057 -1.1828 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9325 0.2712 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7114 1.4638 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1549 -0.2652 0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9571 1.0560 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7431 0.1117 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4828 -1.4642 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0872 -0.4148 -2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3065 0.4467 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5927 -2.8174 -0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0085 -1.7238 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2763 -2.2028 0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4090 0.0132 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6875 0.3470 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5554 2.4928 -0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1244 -0.5846 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6702 2.8141 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 7 1 0 0 0 0
2 25 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
4 10 2 0 0 0 0
5 15 2 0 0 0 0
6 20 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 26 1 0 0 0 0
16 19 2 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R)-3,7-dihydroxy-3-[(5-oxo-2H-furan-4-yl)methyl]-2H-chromen-4-one
4.2 InChI
InChI=1S/C14H12O6/c15-9-1-2-10-11(5-9)20-7-14(18,12(10)16)6-8-3-4-19-13(8)17/h1-3,5,15,18H,4,6-7H2/t14-/m1/s1
4.3 InChIKey
KCUVXAULFNGKQN-CQSZACIVSA-N
4.4 Canonical SMILES
C1C=C(C(=O)O1)C[C@]2(COC3=C(C2=O)C=CC(=C3)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)
