3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
1.1247 1.8055 0.9807 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1086 1.7738 -0.9691 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8200 -1.3152 -0.4327 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8317 -1.2993 0.3969 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0011 -0.1101 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0267 0.1816 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0250 0.1746 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2145 0.7065 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2086 0.6933 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6739 0.7163 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6674 0.7013 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5377 0.0706 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5369 0.0664 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1984 -1.1832 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2008 -1.1841 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1006 1.0552 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0991 1.0497 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4792 -1.6884 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4861 -1.6816 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3815 0.5501 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3845 0.5523 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5708 -0.8218 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5780 -0.8134 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2604 -0.7221 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2512 -0.7769 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6381 1.7116 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6229 1.6817 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5118 -0.9101 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5195 -0.8988 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3822 -1.8963 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3840 -1.8986 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9691 2.1265 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9643 2.1164 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6145 -2.7596 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6247 -2.7481 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2278 1.2301 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2310 1.2336 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7654 -2.2819 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7796 -2.2625 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 9 2 0 0 0 0
3 22 1 0 0 0 0
3 38 1 0 0 0 0
4 23 1 0 0 0 0
4 39 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 14 2 0 0 0 0
6 16 1 0 0 0 0
7 11 1 0 0 0 0
7 15 2 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 12 2 0 0 0 0
10 26 1 0 0 0 0
11 13 2 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
16 20 2 0 0 0 0
16 32 1 0 0 0 0
17 21 2 0 0 0 0
17 33 1 0 0 0 0
18 22 2 0 0 0 0
18 34 1 0 0 0 0
19 23 2 0 0 0 0
19 35 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
4.2 InChI
InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
4.3 InChIKey
PREBVFJICNPEKM-YDWXAUTNSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC(=O)CC(=O)C=CC2=CC=C(C=C2)O)O
4.5 Isomeric SMILES
C1=CC(=CC=C1/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)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)
