3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
0.0286 -0.9330 0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1771 2.5536 -0.2884 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4721 -0.5336 -0.2446 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9798 1.7424 -0.4173 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5920 2.7758 -0.4257 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2426 -2.9894 0.0706 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3185 -0.9485 0.3337 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9476 0.4564 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3320 -0.7831 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8239 0.1998 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3564 1.4511 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1085 1.6611 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3398 0.5486 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2634 -0.1016 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1058 -1.9407 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1116 -0.6106 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4961 -1.8529 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8953 -0.1080 1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9950 -0.3801 -1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2579 -0.3926 1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3576 -0.6649 -0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9891 -0.6711 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4327 3.1097 0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1733 -0.3640 0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0057 -1.2244 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6281 -2.9094 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3380 0.0959 2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5154 -0.3790 -2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7440 -0.3982 2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8649 -0.8722 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3429 2.4718 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9591 2.4206 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5054 3.4461 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0713 3.9878 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1795 -2.7538 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9626 -1.1905 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9035 0.5881 1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2452 -0.3548 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9997 -0.3579 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6182 -2.1268 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0515 -1.4231 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 24 1 0 0 0 0
4 13 1 0 0 0 0
4 31 1 0 0 0 0
5 12 2 0 0 0 0
6 17 1 0 0 0 0
6 35 1 0 0 0 0
7 22 1 0 0 0 0
7 25 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 15 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
13 16 2 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
19 21 2 0 0 0 0
19 28 1 0 0 0 0
20 22 2 0 0 0 0
20 29 1 0 0 0 0
21 22 1 0 0 0 0
21 30 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChI
InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3
4.3 InChIKey
DWZAJFZEYZIHPO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC
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)
