3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
3.6098 -2.2942 -0.0706 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2415 -3.4304 1.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0601 -2.5742 -0.9327 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1021 0.4175 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0666 -0.3610 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3625 -0.2260 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3862 0.2578 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0063 -1.7540 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4170 -1.6289 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0476 1.8204 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5312 0.5526 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2457 -2.3867 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4585 1.9455 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2191 2.5782 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0209 0.5806 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0141 0.5276 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9114 1.4429 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2836 1.1732 -1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2767 1.1202 1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7095 2.7576 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1867 -2.5950 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2614 2.0762 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1080 2.3663 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5107 0.0781 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3028 -3.4728 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1494 3.6626 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5453 0.3771 -2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5331 0.2817 2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7687 1.4184 -2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7564 1.3236 2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0760 2.8649 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4902 2.2858 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5412 3.7567 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0381 1.3053 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3966 2.6935 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4014 2.7326 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4444 -3.2523 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0453 -3.9925 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 37 1 0 0 0 0
2 21 1 0 0 0 0
2 38 1 0 0 0 0
3 21 2 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 15 2 0 0 0 0
7 16 1 0 0 0 0
8 12 2 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
10 14 2 0 0 0 0
10 23 1 0 0 0 0
11 13 2 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
14 26 1 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
16 19 2 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 22 1 0 0 0 0
18 29 1 0 0 0 0
19 30 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
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-hydroxy-6-methyl-1-(4-methylphenyl)naphthalene-2-carboxylic acid
4.2 InChI
InChI=1S/C19H16O3/c1-11-3-6-13(7-4-11)18-14-8-5-12(2)9-15(14)17(20)10-16(18)19(21)22/h3-10,20H,1-2H3,(H,21,22)
4.3 InChIKey
YOYJPQCBFGNOJM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2=C3C=CC(=CC3=C(C=C2C(=O)O)O)C
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)
