3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 48 0 0 0 0 0 0 0999 V2000
2.2268 -1.0173 -0.4275 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1322 1.7758 0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2091 -0.4974 -0.3574 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2449 -4.0029 -1.2993 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0629 -3.9136 -1.9138 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4245 -0.8763 1.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7211 -0.8917 0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8306 -2.2712 2.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3329 0.5023 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4088 -2.9434 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7901 -2.8386 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9132 -1.9568 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9519 1.3861 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6531 0.2195 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4318 2.6404 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6535 0.4977 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8108 0.2885 0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7850 1.3355 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5987 2.6910 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7306 3.8069 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2826 1.5219 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9551 -3.6280 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1011 2.5046 -1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5729 3.7380 -1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3990 1.9290 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6887 -0.2278 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6292 -0.4324 2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5325 -1.3024 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4463 -1.5598 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0126 -2.2042 2.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5680 -2.9114 2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5066 0.9290 1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6386 1.1503 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1706 -3.5893 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8005 -2.5672 0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6582 -1.4382 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3615 -0.6110 1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3880 0.3880 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9860 3.6441 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0811 4.7818 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1851 1.5752 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8012 2.4514 -2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0396 4.6476 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6648 2.9893 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1686 1.3641 -0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3330 1.6027 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3708 -4.5242 -2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 16 1 0 0 0 0
2 25 1 0 0 0 0
3 16 2 0 0 0 0
4 22 1 0 0 0 0
4 47 1 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 16 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 2 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 2 0 0 0 0
14 17 2 0 0 0 0
15 19 1 0 0 0 0
15 20 2 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 23 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 24 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
23 24 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-8-methoxy-2-(naphthalen-1-yloxymethyl)-8-oxooct-2-enoic acid
4.2 InChI
InChI=1S/C20H22O5/c1-24-19(21)13-4-2-3-9-16(20(22)23)14-25-18-12-7-10-15-8-5-6-11-17(15)18/h5-12H,2-4,13-14H2,1H3,(H,22,23)/b16-9+
4.3 InChIKey
PCLWFXJLVUJAKK-CXUHLZMHSA-N
4.4 Canonical SMILES
COC(=O)CCCCC=C(COC1=CC=CC2=CC=CC=C21)C(=O)O
4.5 Isomeric SMILES
COC(=O)CCCC/C=C(\COC1=CC=CC2=CC=CC=C21)/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)
