3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-4.9319 -2.6799 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9416 -2.6637 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0108 5.3924 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -0.0175 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3075 -0.7239 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3109 -0.7196 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0023 1.3257 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8931 -1.0398 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8973 -1.0347 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8928 -1.0399 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8972 -1.0325 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2527 2.0610 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2604 2.0557 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1205 -1.7026 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1269 -1.6933 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1204 -1.7025 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1268 -1.6912 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7342 -2.0337 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7419 -2.0215 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2673 3.4004 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2808 3.3949 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0083 4.1660 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4246 -0.7866 2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4278 -0.7839 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4241 -0.7866 -2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4277 -0.7800 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2181 1.5695 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2239 1.5603 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5938 -1.9579 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5956 -1.9450 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5881 -1.9547 -2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6009 -1.9440 2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1960 3.9590 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2119 3.9497 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2095 -2.8295 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2192 -2.8131 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 35 1 0 0 0 0
2 19 1 0 0 0 0
2 36 1 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 2 0 0 0 0
5 8 2 0 0 0 0
5 10 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
10 16 2 0 0 0 0
10 25 1 0 0 0 0
11 17 2 0 0 0 0
11 26 1 0 0 0 0
12 20 2 0 0 0 0
12 27 1 0 0 0 0
13 21 2 0 0 0 0
13 28 1 0 0 0 0
14 18 2 0 0 0 0
14 29 1 0 0 0 0
15 19 2 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
21 34 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[bis(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one
4.2 InChI
InChI=1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H
4.3 InChIKey
FYEHYMARPSSOBO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=O)C=CC1=C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O
4.5 Isomeric SMILES
-
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)
