3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
4.7547 -0.1173 1.0306 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6764 2.0228 0.1157 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9770 0.3969 -1.9430 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2926 -1.8155 0.1526 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7297 -2.7058 -0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1751 0.5522 -0.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6874 -0.1823 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8950 0.1386 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4228 0.0355 0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0893 -0.0662 -1.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4095 -1.5290 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6888 0.9587 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7812 0.0843 -1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6707 0.3459 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5138 0.2942 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5765 0.0878 1.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7844 0.5079 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2019 0.2429 1.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7004 -0.6612 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1395 -0.3589 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5541 0.9724 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 1.7286 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0794 -1.3893 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9106 1.2810 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4358 -1.0780 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8507 0.2540 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7613 -0.1085 -2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1959 -1.6464 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8646 -1.6368 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7037 -2.3617 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1485 0.8931 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4874 0.9518 -0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1857 1.9323 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3917 0.1636 -2.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9826 0.0081 2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5596 0.2801 2.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7737 2.6490 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2292 2.3204 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0094 0.4520 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1799 -1.8682 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5295 -3.2545 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2818 1.5190 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 15 1 0 0 0 0
3 39 1 0 0 0 0
4 19 2 0 0 0 0
5 23 1 0 0 0 0
5 41 1 0 0 0 0
6 26 1 0 0 0 0
6 42 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
10 13 2 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 22 2 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
22 37 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 38 1 0 0 0 0
25 26 2 0 0 0 0
25 40 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)chromen-4-one
4.2 InChI
InChI=1S/C20H16O6/c1-20(2)6-5-12-15(26-20)4-3-11(18(12)23)13-9-25-16-8-10(21)7-14(22)17(16)19(13)24/h3-9,21-23H,1-2H3
4.3 InChIKey
KIZPADOTOCPASX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=CC(=C2O)C3=COC4=CC(=CC(=C4C3=O)O)O)C
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)
