3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
2.2114 -1.4459 -0.3568 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3634 0.5622 1.5389 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2667 -0.5079 1.5944 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2315 -0.0087 -2.1628 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0793 1.1731 -2.9027 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9261 1.3018 3.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3570 3.0504 -1.6296 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9223 -1.9161 -0.7355 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0867 1.0188 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0287 -0.7577 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4932 -3.0770 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1273 -0.0947 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2884 -0.0995 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2226 1.0441 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7545 -0.4852 -1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6279 -0.3189 -1.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8388 1.4888 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5110 1.3552 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3961 2.2835 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5662 0.8218 -1.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7939 -3.7391 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4908 1.6863 1.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7220 2.5739 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9147 -3.9033 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3719 2.7677 1.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9861 3.2106 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1696 -4.5755 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9801 -3.4087 1.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0155 -2.3239 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5431 -2.8122 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2738 -3.8482 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7227 0.2099 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6056 -0.9985 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4479 -0.7959 -2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4994 2.1032 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1170 1.7401 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0095 0.4704 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4220 3.0740 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8735 2.6633 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3355 2.1044 -0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7948 -4.1278 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7947 -0.2467 1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5853 3.2703 2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6714 4.0531 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4075 -5.4368 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0649 -4.9345 -1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0118 -3.8769 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1747 -2.7435 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9927 -4.2605 2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9074 -2.8433 2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3422 0.5398 2.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1080 2.5390 -2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 42 1 0 0 0 0
3 13 2 0 0 0 0
4 15 2 0 0 0 0
5 20 2 0 0 0 0
6 22 1 0 0 0 0
6 51 1 0 0 0 0
7 23 1 0 0 0 0
7 52 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 21 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
14 17 1 0 0 0 0
14 22 2 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 20 1 0 0 0 0
17 23 2 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
21 24 2 0 0 0 0
21 41 1 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
25 26 2 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 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] 3-hydroxy-3-methylbutanoate
4.2 InChI
InChI=1S/C21H24O7/c1-11(2)5-8-16(28-17(25)10-21(3,4)27)12-9-15(24)18-13(22)6-7-14(23)19(18)20(12)26/h5-7,9,16,22-23,27H,8,10H2,1-4H3
4.3 InChIKey
MXANJRGHSFELEJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(C)(C)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)
