3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
-4.6881 -0.1815 -0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0783 0.7631 -0.4703 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0804 1.2333 -1.4314 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1415 -0.3998 0.3840 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6726 -0.5832 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5809 0.3324 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0939 -0.9290 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8050 0.4888 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1681 -1.8237 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2060 -1.9969 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5460 -0.0026 1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4687 1.4004 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4796 -1.0854 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3472 -0.0133 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7333 0.6153 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8427 1.2271 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5181 0.9551 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6438 -1.3498 0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2016 1.4581 0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8297 -2.6692 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5782 -2.9753 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6340 -0.0263 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2107 1.0106 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1108 -0.6925 2.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0955 2.3786 0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8904 -2.0491 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4593 2.1010 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4377 1.4135 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5525 0.6414 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3049 1.7622 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4576 1.2902 1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 28 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
4 18 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 19 1 0 0 0 0
9 10 2 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 16 2 0 0 0 0
12 25 1 0 0 0 0
13 14 2 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
16 27 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid
4.2 InChI
InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1
4.3 InChIKey
CMWTZPSULFXXJA-VIFPVBQESA-N
4.4 Canonical SMILES
CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O
4.5 Isomeric SMILES
C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=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)