3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
8.0315 -0.0977 1.3958 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0672 -0.9981 -0.6391 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1230 -0.3231 0.8096 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0195 2.2733 -0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9158 2.3306 0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2588 -2.8888 -0.5767 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6464 -0.1138 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6363 -0.1989 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7779 -0.5115 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9181 0.2911 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6257 1.0658 -0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8443 -0.6841 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4424 -0.9610 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9485 0.1623 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9122 1.4810 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7659 1.8685 -0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5326 1.1327 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8447 1.4940 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6368 1.9791 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4392 -0.9184 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4849 -1.0815 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2417 -1.8110 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1984 -0.6781 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1094 -1.6772 -0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9715 -0.9085 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3258 -0.2269 2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7911 -1.4379 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7502 1.4173 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9369 -1.7207 0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3931 -1.6767 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7539 2.7969 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6192 1.5491 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5439 3.0134 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4598 -0.2426 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7094 -2.1461 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2895 -2.4809 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1928 -2.4139 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9072 0.3662 -0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7046 1.8767 0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5178 -1.8653 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3373 -0.3943 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8192 -1.1024 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6582 3.2116 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3070 0.8191 2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5627 -0.7992 2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3076 -0.6472 2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 25 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 14 1 0 0 0 0
3 26 1 0 0 0 0
4 15 1 0 0 0 0
4 39 1 0 0 0 0
5 18 1 0 0 0 0
5 43 1 0 0 0 0
6 24 2 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 12 2 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 20 2 0 0 0 0
13 30 1 0 0 0 0
14 18 2 0 0 0 0
15 16 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
19 33 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
4.2 InChI
InChI=1S/C20H20O6/c1-24-18-12-14(5-8-16(18)21)4-3-11-26-20(23)10-7-15-6-9-17(22)19(13-15)25-2/h3-10,12-13,21-22H,11H2,1-2H3/b4-3+,10-7+
4.3 InChIKey
PGLIMMMHQDNVRS-YZQQHVNFSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CCOC(=O)C=CC2=CC(=C(C=C2)O)OC)O
4.5 Isomeric SMILES
COC1=C(C=CC(=C1)/C=C/COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
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)
