3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
2.0688 -1.1421 0.1051 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0929 0.6173 0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0483 1.7287 -0.1886 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6418 -2.7793 0.2189 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0288 -0.1264 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5797 -0.3921 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7789 0.2377 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4886 1.1412 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9039 -1.1498 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3777 0.5455 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7544 0.3722 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8608 1.3922 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2759 -0.8988 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7474 1.1567 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1151 0.7242 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4306 -0.5715 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3638 -1.5885 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9504 -0.4704 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3630 1.2033 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3193 -1.4459 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8328 1.9585 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5457 -2.1447 -0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1309 1.5984 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2286 2.3828 0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9137 -1.7357 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5322 2.2165 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4314 -0.9842 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7773 -0.8108 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9789 -0.0975 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8751 -1.2868 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5730 0.5640 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6041 0.7187 0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0463 2.0561 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
2 11 1 0 0 0 0
2 18 1 0 0 0 0
3 15 1 0 0 0 0
3 19 1 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 10 2 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 14 2 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
9 13 2 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-2-one
4.2 InChI
InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+
4.3 InChIKey
XLHIYUYCSMZCCC-VMPITWQZSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C=CC2=CC(=CC(=O)O2)OC
4.5 Isomeric SMILES
COC1=CC=C(C=C1)/C=C/C2=CC(=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)
