3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 48 0 0 0 0 0 0 0999 V2000
1.8845 1.8881 -1.3161 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8190 3.8361 -1.1101 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0611 -2.5879 0.0977 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3922 -3.7476 -0.8759 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9096 -2.6116 0.7916 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3407 2.5046 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5532 1.3666 1.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3256 1.7821 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8417 3.1263 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6652 1.7632 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0037 2.4281 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5064 -0.0019 0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4680 2.9908 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5329 0.5925 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2945 -0.6674 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6766 -0.5668 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2515 -1.9317 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4304 -0.5965 -0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4169 0.7288 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6337 -1.8311 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4211 -2.5136 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2332 -1.6777 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2194 -0.3524 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1276 -1.5557 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2871 -2.3652 -1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1279 2.4956 -0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4119 3.4733 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5177 1.5032 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7947 1.4211 2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7505 0.8814 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4983 1.7937 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0750 4.1933 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7178 2.7298 1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4950 1.7448 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2099 2.6982 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3816 -0.2197 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6249 -0.0419 0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7351 -0.7016 -1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4940 1.6614 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5522 -2.2725 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1561 -2.6129 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9117 -0.2447 1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2922 -3.9879 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0589 -1.3014 -1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6525 -2.9156 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8184 -2.7338 -1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4667 -2.3515 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 13 2 0 0 0 0
3 17 1 0 0 0 0
3 25 1 0 0 0 0
4 21 1 0 0 0 0
4 43 1 0 0 0 0
5 24 1 0 0 0 0
5 47 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 20 2 0 0 0 0
16 37 1 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)heptane-3,5-dione
4.2 InChI
InChI=1S/C20H22O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-3,6-8,11-12,21,24H,4-5,9-10,13H2,1H3
4.3 InChIKey
HJFYFYWETUVIHT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CCC(=O)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)
