3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-0.5053 -0.6535 0.1372 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2895 -2.6812 0.2157 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0290 2.7215 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9954 -2.1677 0.1487 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9081 0.4268 0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1507 2.5098 -0.0794 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6598 3.2434 -0.0763 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7258 -1.5171 0.2245 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2885 0.9753 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8271 -0.3361 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7354 -1.3945 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4329 0.3750 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6601 1.2397 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3095 2.0721 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1218 1.6854 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1056 -1.1349 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5669 0.1798 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8178 -0.1207 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4862 -0.4104 -1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4636 -0.3006 1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7994 -0.8797 -1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7768 -0.7701 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4447 -1.0595 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0590 -3.3570 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3966 3.0466 -1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8822 -2.3008 -0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5620 0.6087 1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9952 -0.2820 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9559 -0.0795 2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4297 3.1566 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3140 -1.1049 -1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2683 -0.9059 2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2913 -2.8408 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7058 -4.3673 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9844 -3.4314 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9254 2.2274 -1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5256 3.3400 -1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0763 3.9033 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4707 -1.8644 -1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0437 -3.3687 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8489 -1.8479 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6231 0.7910 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4680 -0.2894 1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1487 1.4731 1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0141 -1.5814 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 24 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 16 1 0 0 0 0
4 26 1 0 0 0 0
5 17 1 0 0 0 0
5 27 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
7 14 2 0 0 0 0
8 23 1 0 0 0 0
8 45 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 11 2 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
16 17 2 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 28 1 0 0 0 0
20 22 2 0 0 0 0
20 29 1 0 0 0 0
21 23 2 0 0 0 0
21 31 1 0 0 0 0
22 23 1 0 0 0 0
22 32 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 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-hydroxy-2-(4-hydroxyphenyl)-3,6,7,8-tetramethoxychromen-4-one
4.2 InChI
InChI=1S/C19H18O8/c1-23-16-12(21)11-13(22)17(24-2)19(26-4)18(25-3)15(11)27-14(16)9-5-7-10(20)8-6-9/h5-8,20,22H,1-4H3
4.3 InChIKey
PIUSRRUXGNYCSS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)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)
