3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-3.9139 -0.7642 -0.2723 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7045 -2.0232 0.3488 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5393 2.3853 -1.1937 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9353 1.6641 -0.8695 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5608 0.9718 2.1898 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 0.4051 -0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3877 -2.0637 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5697 -0.5172 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5949 -1.4546 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2003 0.7651 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2389 -1.0880 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3230 -3.0588 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1234 0.1955 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0183 -2.7808 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8559 1.1241 -0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3211 -1.8292 1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1945 -2.6179 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2518 1.7612 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5504 0.5640 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5258 -0.4774 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7172 2.5928 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0276 -1.6620 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9589 -0.2480 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9566 2.6706 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5855 0.2576 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7156 -0.5314 -1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3536 3.5246 1.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0849 1.8712 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9628 0.4788 1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0927 -0.3102 -1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7163 0.1947 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6391 -4.0488 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2856 -3.5255 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1266 -1.1345 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7758 -2.7605 1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7789 -1.3695 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9824 -1.9161 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5549 -2.7537 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6619 -3.5800 -0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8550 2.4548 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0578 1.2645 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9443 3.2058 0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6382 -2.4965 0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4188 2.5272 -1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0064 0.4833 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2447 -0.9244 -2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1332 4.2351 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7341 2.9021 2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5048 4.0990 2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7905 2.5450 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7989 1.1037 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6273 1.3518 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6678 -0.5357 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5135 1.0616 2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4158 0.1524 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 15 1 0 0 0 0
3 44 1 0 0 0 0
4 19 2 0 0 0 0
5 29 1 0 0 0 0
5 54 1 0 0 0 0
6 31 1 0 0 0 0
6 55 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
12 14 2 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
14 33 1 0 0 0 0
16 34 1 0 0 0 0
16 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
17 39 1 0 0 0 0
18 21 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
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
25 45 1 0 0 0 0
26 30 2 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
4.2 InChI
InChI=1S/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8-18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2,1-4H3
4.3 InChIKey
GHCZYXUOYFOXIP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC(=C(C=C4)O)O)C=CC(O2)(C)C)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)
