3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
2.7224 -1.5483 0.5674 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7389 0.1920 1.7991 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4995 0.6718 2.9998 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7428 -0.8901 -2.8077 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0780 -0.4422 -1.7478 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6531 -3.1003 -0.7688 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3888 -0.5129 -0.3508 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8962 -0.4390 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0470 0.8038 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3318 0.0272 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 -0.0516 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9868 -0.2538 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2528 -0.7052 -1.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2174 -0.6350 -1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7162 1.9738 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0749 0.3875 1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3824 -0.1752 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0539 3.0998 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4661 0.4649 1.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1184 0.1842 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2896 -2.8007 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7555 4.2335 -1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5323 3.2982 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7112 -3.7822 1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8290 -0.7840 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1358 0.6591 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8895 0.9918 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7967 -0.9833 -2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0693 1.8772 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0492 0.7432 2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2025 0.2466 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1304 4.0295 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2265 5.1569 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6751 4.3948 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4513 3.1257 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7105 4.3330 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9987 2.6772 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5343 0.6100 2.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4761 -0.6835 -2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2675 -3.5086 2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8015 -3.8036 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3597 -4.7810 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 21 1 0 0 0 0
2 11 2 0 0 0 0
3 16 1 0 0 0 0
3 38 1 0 0 0 0
4 14 2 0 0 0 0
5 17 1 0 0 0 0
5 39 1 0 0 0 0
6 21 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 15 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
15 18 2 0 0 0 0
15 29 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
19 20 2 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 24 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate
4.2 InChI
InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3
4.3 InChIKey
WNFXUXZJJKTDOZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)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)
