3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-1.8105 -2.1314 0.6502 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7545 -1.8518 -1.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3010 1.5299 0.7182 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6988 -0.9500 -0.1405 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9614 -0.1016 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.2029 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2354 -0.8801 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8321 -0.8416 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1632 -0.1933 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3689 -0.8760 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 -0.0458 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6858 -0.2356 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1149 -0.0577 1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9758 0.7377 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2002 0.8009 -1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3864 -0.6790 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2598 0.7139 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1205 1.5093 -0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7626 1.4973 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4154 1.3938 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6015 -0.0861 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1161 0.9502 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6684 -1.2678 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8941 0.8053 -0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0200 0.2222 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4541 0.8224 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2844 -0.1750 1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1964 -1.2146 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3125 -1.7928 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2644 -0.2146 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1161 0.8559 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2567 -0.8718 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3923 -1.9374 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0233 -2.6759 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7316 -0.6626 1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4835 0.7566 -2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6622 1.1564 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9943 -1.4840 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7594 0.7051 2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5118 2.1198 -1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8108 2.2013 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1372 -0.4401 2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6538 2.0983 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6464 1.1003 1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 34 1 0 0 0 0
2 8 2 0 0 0 0
3 22 1 0 0 0 0
3 44 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
14 18 2 0 0 0 0
14 36 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
16 21 2 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
19 43 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-hydroxy-1-(4-hydroxyphenyl)-7-phenylheptan-3-one
4.2 InChI
InChI=1S/C19H22O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-7,10-11,18,20-21H,8-9,12-14H2
4.3 InChIKey
NKSWRYBLSIGGIU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCC(CC(=O)CCC2=CC=C(C=C2)O)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)
