3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
0.1544 2.0044 -1.6219 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3199 -1.5520 0.9869 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3619 -3.7152 -0.3407 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5768 0.8218 -0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5277 1.8896 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4435 0.8335 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2370 2.4672 1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8416 0.1886 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4836 0.3948 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2083 1.5506 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0568 2.3074 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9256 1.6901 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7987 0.9735 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0532 -1.1813 -0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0259 -0.1291 -0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9003 -0.4626 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9675 0.3883 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2222 -1.7663 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9850 -1.5103 -1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8596 -1.8438 1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1793 -0.9815 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4020 -2.3677 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7996 1.8461 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2560 0.2930 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3666 2.1349 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7593 2.3821 -0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1615 -0.1936 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7735 1.3411 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0383 2.0056 2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3834 3.5389 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1565 2.7360 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8040 1.2624 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6442 2.0414 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3138 -1.8032 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7029 0.5262 -1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2567 -0.0664 2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7091 1.0047 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3749 -2.8347 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6283 -1.9123 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1867 -2.5010 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3002 -2.5048 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6857 -4.1544 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 21 1 0 0 0 0
2 41 1 0 0 0 0
3 22 1 0 0 0 0
3 42 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
11 12 2 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
14 18 2 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 20 2 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
19 22 2 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one
4.2 InChI
InChI=1S/C19H20O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h2,4-6,8-9,11-14,21-22H,1,3,7,10H2/b4-2+
4.3 InChIKey
GIKJADRKBZHVCY-DUXPYHPUSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCC=CC(=O)CCC2=CC=C(C=C2)O)O
4.5 Isomeric SMILES
C1=CC(=CC=C1CC/C=C/C(=O)CCC2=CC=C(C=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)
