3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
4.4133 2.3987 -0.1363 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4467 -2.3747 -0.1459 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1782 0.0174 0.3408 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2406 -0.0190 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6198 -0.0228 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7235 -0.0081 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0888 -0.0121 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3995 -1.2110 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3826 1.2048 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7832 -1.2149 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7686 1.2010 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7531 1.2151 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7700 -1.2009 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4468 0.0121 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1575 -1.2049 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1428 1.2111 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8374 0.0081 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0173 0.8502 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0064 -0.8932 1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3540 0.8417 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3628 -0.8980 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8748 -2.1578 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8385 2.1402 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2646 -2.1664 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2384 2.1449 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5148 0.0272 -0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6868 -2.1489 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6668 2.1591 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7802 3.1271 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3831 -2.1808 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4939 -0.9006 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 29 1 0 0 0 0
2 13 1 0 0 0 0
2 30 1 0 0 0 0
3 17 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
9 12 2 0 0 0 0
9 23 1 0 0 0 0
10 15 1 0 0 0 0
10 24 1 0 0 0 0
11 16 2 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol
4.2 InChI
InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2
4.3 InChIKey
HITJFUSPLYBJPE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCC2=CC(=CC(=C2)O)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)
