3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
-0.4743 4.2581 -0.7249 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4865 2.4596 -1.4044 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0304 -0.9984 0.1757 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7974 -3.2383 -0.9132 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6056 3.3093 0.3315 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4316 2.1185 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7796 2.9077 0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6850 1.0891 0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6217 2.2038 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5936 1.1466 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5195 -0.0656 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4201 0.4948 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3685 -0.5650 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9011 0.0033 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8914 -1.1772 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6731 -1.0651 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6632 -2.2455 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0540 -2.1894 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6524 -0.2032 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9372 -1.8793 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5285 -1.1820 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8134 -2.8580 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1090 -2.5092 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5840 0.1856 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1425 3.8112 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3913 2.4925 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9535 1.6460 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3414 3.8047 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6994 2.2738 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1815 1.5673 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7425 0.6869 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0089 0.3820 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2578 1.6256 1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7520 0.0533 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9877 1.2635 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3698 4.5248 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3232 0.9042 0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8088 -1.2291 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1749 -3.1181 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9872 0.8282 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9294 -2.1598 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5370 -0.9104 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4866 -3.8914 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7910 -3.2712 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7375 -3.0289 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6726 0.0665 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2827 0.3086 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3590 1.0696 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 36 1 0 0 0 0
2 9 2 0 0 0 0
3 16 1 0 0 0 0
3 24 1 0 0 0 0
4 18 1 0 0 0 0
4 45 1 0 0 0 0
5 6 1 0 0 0 0
5 7 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 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 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 14 2 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one
4.2 InChI
InChI=1S/C20H24O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,18,22-23H,7-8,10-11,14H2,1H3
4.3 InChIKey
JHJPDDBIHSFERA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC=CC=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)
