3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
0.2263 -0.2400 -0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3293 -2.4537 -0.2141 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0763 -2.2440 -0.2433 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2773 0.2312 -0.1181 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7661 2.4975 0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3611 3.5069 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5523 -0.2221 0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7517 -2.0622 1.0947 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7440 1.1795 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1353 -0.0728 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9178 -1.2251 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1363 1.2899 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0298 0.8878 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3088 -1.1192 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9165 0.1357 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8949 2.3777 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5635 2.1447 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4769 0.5937 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9445 -0.6083 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3851 1.5163 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3114 -0.8859 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7519 1.2387 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2151 0.0376 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0690 -3.1090 1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4216 -2.7036 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9406 0.2035 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0863 -0.8949 -1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1925 3.0232 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2585 -1.3392 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0634 2.4529 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4503 1.9605 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1216 3.2194 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0016 -3.2910 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3864 -2.5144 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5964 -4.0714 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5222 -2.9555 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0048 -1.9466 -2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0320 -3.6045 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7481 -0.7424 1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0161 0.2917 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6192 1.0433 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7235 -2.0730 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9691 -0.2785 -1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5974 -1.8636 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1530 -1.0638 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 24 1 0 0 0 0
3 14 1 0 0 0 0
3 25 1 0 0 0 0
4 15 1 0 0 0 0
4 26 1 0 0 0 0
5 12 1 0 0 0 0
5 32 1 0 0 0 0
6 16 2 0 0 0 0
7 23 1 0 0 0 0
7 27 1 0 0 0 0
8 21 1 0 0 0 0
8 42 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 16 1 0 0 0 0
10 11 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
16 17 1 0 0 0 0
17 28 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
20 22 2 0 0 0 0
20 30 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 31 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7,8-trimethoxychromen-4-one
4.2 InChI
InChI=1S/C19H18O8/c1-23-12-6-5-9(7-10(12)20)13-8-11(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-13/h5-8,20,22H,1-4H3
4.3 InChIKey
DQMSOZCDDAULPH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)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)
