3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
2.7622 -1.7857 0.0548 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5257 -3.9211 -0.3169 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0325 2.9307 1.5283 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6816 4.3786 -0.1767 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0730 -0.0711 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8148 -4.0741 1.1671 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4490 -3.4800 -1.4842 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8760 -2.0430 -0.7573 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4206 2.9624 -1.5556 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2092 5.0945 -2.2788 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2392 -1.2296 2.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4469 -0.7509 3.4601 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8472 -1.0195 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1797 -1.9756 -0.0075 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5326 0.4248 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4180 1.0141 1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3642 1.1336 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4639 -3.4171 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1271 2.3483 0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0733 2.4675 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9549 3.0749 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0266 -2.6105 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7910 -2.7078 -1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6281 -1.2668 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2576 -1.4909 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6002 -2.2665 -0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3609 -2.9454 -1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6960 -3.6976 -1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5341 -2.2536 -0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0675 -3.4704 -1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5027 2.3450 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6786 0.2669 1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9600 1.3846 1.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2465 2.1963 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3203 3.4154 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8079 3.1182 -0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8818 4.3372 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6257 4.1885 -1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0711 -0.6046 2.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9340 -1.1737 0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5151 -1.2431 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5112 -1.7758 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7749 0.4461 1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2360 0.6679 -0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7262 3.0218 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5729 -0.6984 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3805 -1.4746 0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0746 -3.7480 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3510 -4.6529 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7616 -4.2501 -1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7009 -4.8567 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5737 2.2753 2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6743 1.6262 2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3600 4.7186 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5943 1.3739 0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3019 3.5450 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5290 5.1663 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3461 -2.8360 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5609 3.6898 -2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9044 5.7633 -2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5258 -1.8166 2.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 22 1 0 0 0 0
2 18 1 0 0 0 0
2 51 1 0 0 0 0
3 19 1 0 0 0 0
3 52 1 0 0 0 0
4 21 1 0 0 0 0
4 54 1 0 0 0 0
5 24 1 0 0 0 0
5 32 1 0 0 0 0
6 18 2 0 0 0 0
7 22 2 0 0 0 0
8 29 1 0 0 0 0
8 58 1 0 0 0 0
9 36 1 0 0 0 0
9 59 1 0 0 0 0
10 38 1 0 0 0 0
10 60 1 0 0 0 0
11 39 1 0 0 0 0
11 61 1 0 0 0 0
12 39 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 42 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
17 20 2 0 0 0 0
17 44 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
22 26 1 0 0 0 0
23 25 2 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
24 25 1 0 0 0 0
24 29 2 0 0 0 0
25 46 1 0 0 0 0
26 27 2 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 30 1 0 0 0 0
30 50 1 0 0 0 0
31 33 1 0 0 0 0
31 34 2 0 0 0 0
31 35 1 0 0 0 0
32 33 2 0 0 0 0
32 39 1 0 0 0 0
33 53 1 0 0 0 0
34 36 1 0 0 0 0
34 55 1 0 0 0 0
35 37 2 0 0 0 0
35 56 1 0 0 0 0
36 38 2 0 0 0 0
37 38 1 0 0 0 0
37 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[(E)-3-[3-[(Z)-1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
4.2 InChI
InChI=1S/C27H22O12/c28-17-5-2-15(9-20(17)31)12-23(26(34)35)38-22-11-14(1-7-19(22)30)4-8-25(33)39-24(27(36)37)13-16-3-6-18(29)21(32)10-16/h1-12,24,28-32H,13H2,(H,34,35)(H,36,37)/b8-4+,23-12-
4.3 InChIKey
HFTLCJIFEZUOCR-JKXXRSRDSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)OC(=CC3=CC(=C(C=C3)O)O)C(=O)O)O)O
4.5 Isomeric SMILES
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O/C(=C\C3=CC(=C(C=C3)O)O)/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)
