3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
-3.1101 -2.0869 -1.6302 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8723 1.7077 -1.8152 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0437 -3.2133 0.7334 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7932 2.3965 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4587 3.0015 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8583 0.8954 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1970 0.5061 -0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0757 0.8358 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4112 -0.0924 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3017 2.5489 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4505 0.0921 -0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8979 1.5155 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3257 0.3482 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2143 1.9535 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5115 -1.2949 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3867 -1.0387 1.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9796 -1.8602 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4185 0.7442 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4972 -1.4679 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5407 0.1911 0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6192 -2.0211 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6409 -1.1915 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7365 -2.4696 -1.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9983 2.6716 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6055 2.8506 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5261 4.0936 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2840 2.7658 1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4970 1.4107 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8273 -0.1831 -1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4517 1.5061 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7143 -0.0821 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3794 2.7421 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0909 0.5273 -1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6428 0.9800 2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1152 1.7576 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7528 -1.4658 2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3484 1.8221 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7056 -2.1217 -0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3360 0.8369 1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6971 -3.0976 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5144 -1.6222 1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3904 -3.4215 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5729 -3.0968 -2.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4791 -3.0466 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0936 -1.5865 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 12 2 0 0 0 0
3 17 1 0 0 0 0
3 42 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 11 2 0 0 0 0
6 13 1 0 0 0 0
7 8 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 12 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 18 2 0 0 0 0
9 19 1 0 0 0 0
10 14 2 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
13 16 2 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one
4.2 InChI
InChI=1S/C20H22O3/c1-23-20-15-17(12-14-19(20)22)9-5-6-10-18(21)13-11-16-7-3-2-4-8-16/h2-4,6-8,10,12,14-15,22H,5,9,11,13H2,1H3/b10-6+
4.3 InChIKey
NOHMOWQGVDSLNY-UXBLZVDNSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CCC=CC(=O)CCC2=CC=CC=C2)O
4.5 Isomeric SMILES
COC1=C(C=CC(=C1)CC/C=C/C(=O)CCC2=CC=CC=C2)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)
