3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-3.3135 1.0709 0.3277 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1392 -2.1613 -0.6528 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2577 2.4266 0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5072 0.4156 0.3926 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8487 -0.8686 -0.8735 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5986 -0.5833 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2476 -0.8850 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7156 0.1211 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9602 0.7267 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3343 1.4300 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0112 1.7396 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6406 -1.5898 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1281 -0.1933 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9200 -1.2558 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3279 0.1246 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0868 -0.0452 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4345 -3.0180 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5821 3.1544 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5025 -0.4058 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4975 -0.2034 1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3168 2.7544 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3806 -2.6138 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3739 -0.5962 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7038 -2.0007 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8589 0.3348 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6682 -4.0106 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4247 -3.1063 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3033 -2.6540 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3647 3.8769 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7057 3.7001 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9581 2.4872 -1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6962 -1.1618 1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4237 0.2026 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1239 0.5085 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 7 1 0 0 0 0
2 17 1 0 0 0 0
3 10 1 0 0 0 0
3 18 1 0 0 0 0
4 15 2 0 0 0 0
5 19 2 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 11 2 0 0 0 0
10 11 1 0 0 0 0
11 21 1 0 0 0 0
12 14 2 0 0 0 0
12 22 1 0 0 0 0
13 16 2 0 0 0 0
13 23 1 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
16 19 1 0 0 0 0
16 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 20 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5,7-dimethoxy-6-[(E)-3-oxobut-1-enyl]chromen-2-one
4.2 InChI
InChI=1S/C15H14O5/c1-9(16)4-5-10-12(18-2)8-13-11(15(10)19-3)6-7-14(17)20-13/h4-8H,1-3H3/b5-4+
4.3 InChIKey
NPJLGRLMKZVOED-SNAWJCMRSA-N
4.4 Canonical SMILES
CC(=O)C=CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC
4.5 Isomeric SMILES
CC(=O)/C=C/C1=C(C=C2C(=C1OC)C=CC(=O)O2)OC
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)
