3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
1.8772 -2.1048 0.6933 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6578 2.1812 -1.4557 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3475 1.0914 1.3532 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4597 -0.8707 -2.1183 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7574 0.0352 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3983 -0.8713 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2880 1.2862 -0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4673 -0.3440 -1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6118 -0.5144 1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5014 1.6431 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1634 0.7430 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7818 -0.0324 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2719 -0.0543 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9889 -0.3267 -0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3426 0.1576 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4314 -0.0044 -0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5727 0.4195 1.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6615 0.2575 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7322 0.4694 1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2532 -3.1611 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1233 -1.2196 1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9318 2.6229 -0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6606 0.4536 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0407 -0.7915 -1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4701 0.1087 1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3961 -0.1656 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6291 0.5800 2.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5646 0.2965 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6902 0.6721 1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8483 1.7954 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6855 -4.0542 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3204 -3.3796 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0266 -2.9109 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6640 0.3503 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 20 1 0 0 0 0
2 7 1 0 0 0 0
2 30 1 0 0 0 0
3 11 1 0 0 0 0
3 34 1 0 0 0 0
4 8 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
10 11 2 0 0 0 0
10 22 1 0 0 0 0
12 14 2 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
16 18 2 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
17 27 1 0 0 0 0
18 19 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one
4.2 InChI
InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+
4.3 InChIKey
NYSZJNUIVUBQMM-BQYQJAHWSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1C(=O)C=CC2=CC=CC=C2)O)O
4.5 Isomeric SMILES
COC1=CC(=CC(=C1C(=O)/C=C/C2=CC=CC=C2)O)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)
