3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
1.7119 -3.1186 0.1987 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4123 -3.2700 -0.3264 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1469 -1.1615 -1.7692 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0499 -0.3782 0.7404 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4792 4.4154 -1.3298 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9262 4.3715 0.9069 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8677 -0.7265 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6275 0.4339 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4509 -1.9725 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4229 -0.6542 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9785 -0.5311 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9939 0.3470 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5513 -0.5832 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8174 -2.0593 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5889 -0.8995 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0527 1.7608 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8939 -0.8741 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4318 -0.1377 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2626 -0.8242 -0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8003 -0.0875 1.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7157 -0.4308 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5200 2.5273 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9593 3.8529 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1943 -0.6925 1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6114 1.2404 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2651 -0.5780 -1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6544 -0.9526 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0774 2.1141 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5526 -1.1835 -2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7582 0.1593 1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1404 0.2252 2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4866 2.1893 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3009 -3.8758 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3598 -3.1339 -0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0477 -1.0699 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1754 -0.0862 1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0937 5.3023 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 33 1 0 0 0 0
2 14 1 0 0 0 0
2 34 1 0 0 0 0
3 19 1 0 0 0 0
3 35 1 0 0 0 0
4 21 1 0 0 0 0
4 36 1 0 0 0 0
5 23 1 0 0 0 0
5 37 1 0 0 0 0
6 23 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 14 2 0 0 0 0
10 13 2 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 15 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
15 27 1 0 0 0 0
16 22 2 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
22 23 1 0 0 0 0
22 32 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]prop-2-enoic acid
4.2 InChI
InChI=1S/C17H14O6/c18-13-6-2-10(9-15(13)20)1-5-12-11(4-8-16(21)22)3-7-14(19)17(12)23/h1-9,18-20,23H,(H,21,22)/b5-1+,8-4+
4.3 InChIKey
PULWRMOKQNWQBD-LZSLGQGWSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C=CC2=C(C=CC(=C2O)O)C=CC(=O)O)O)O
4.5 Isomeric SMILES
C1=CC(=C(C=C1/C=C/C2=C(C=CC(=C2O)O)/C=C/C(=O)O)O)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)
