3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
55 57 0 0 0 0 0 0 0999 V2000
-0.5498 -0.5921 -0.0551 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5738 2.9114 0.1722 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0741 -2.8289 -0.1792 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5918 2.0764 0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8344 -2.6517 -0.1625 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1987 3.1272 0.1688 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3814 -0.4757 2.3434 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3940 -0.1548 -2.4350 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7502 -0.5979 -0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5379 0.7976 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9126 -0.4450 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2391 0.5462 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6822 0.2464 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2383 1.8014 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7065 2.0089 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6792 -1.6090 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9322 0.8867 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0715 -1.5244 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6966 -0.2789 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3700 0.1851 -1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3635 0.0231 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7292 -0.2604 1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7355 -0.0985 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4152 -0.3212 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8856 3.4098 -1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7838 -3.4801 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9027 2.5698 1.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2000 -3.1149 -1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6065 -0.3952 3.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6253 0.0851 -3.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1583 -1.8464 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7823 -0.2182 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7890 0.3537 -2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7790 0.0821 2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4920 4.3119 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0208 3.6946 -1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4682 2.7036 -1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3023 -4.4364 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7045 -3.6742 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0987 -2.8761 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0342 2.5269 2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2207 3.6117 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7259 1.9907 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3092 -3.3551 -2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8028 -2.3634 -1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7975 -4.0233 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8309 -1.1680 3.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2010 0.6110 3.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2846 -0.5928 4.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8524 -0.6783 -3.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3083 0.0044 -4.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2172 1.1015 -3.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4665 -1.7120 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3730 -2.6073 0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0256 -2.1987 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 14 1 0 0 0 0
2 25 1 0 0 0 0
3 16 1 0 0 0 0
3 26 1 0 0 0 0
4 17 1 0 0 0 0
4 27 1 0 0 0 0
5 18 1 0 0 0 0
5 28 1 0 0 0 0
6 15 2 0 0 0 0
7 22 1 0 0 0 0
7 29 1 0 0 0 0
8 23 1 0 0 0 0
8 30 1 0 0 0 0
9 24 1 0 0 0 0
9 31 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 15 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
19 32 1 0 0 0 0
20 23 1 0 0 0 0
20 33 1 0 0 0 0
21 22 2 0 0 0 0
21 34 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3,5,7,8-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
4.2 InChI
InChI=1S/C22H24O9/c1-24-12-10-15(27-4)20(29-6)21-16(12)17(23)22(30-7)18(31-21)11-8-13(25-2)19(28-5)14(9-11)26-3/h8-10H,1-7H3
4.3 InChIKey
AFQWYRUBZJYCIF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)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)
