3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
68 68 0 0 0 0 0 0 0999 V2000
-2.1489 1.2332 -1.7192 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5704 1.8303 1.3488 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3165 -2.5013 -0.1851 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9034 -1.2944 2.6103 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2814 1.7707 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4132 2.7206 -1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1744 2.5718 0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1066 0.7429 -0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8294 1.1295 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8786 -0.5825 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0330 -0.3529 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2157 -1.1251 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4053 1.9773 -2.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9076 1.6535 1.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7309 -1.5702 -1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1228 -0.9312 1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4741 -1.0824 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2700 -2.3024 1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7371 2.1680 -2.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1322 1.8292 2.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8211 -2.1233 -0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4576 -3.5802 1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6167 -2.4156 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3940 3.2234 -1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6862 1.3854 -2.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8194 0.8659 3.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9361 3.0596 1.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0246 -2.5827 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3994 -2.5875 -2.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0841 -3.1293 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8529 3.5662 -0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3162 3.1801 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8609 3.2013 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5647 3.2519 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9928 1.2139 -2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3804 0.7600 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1539 -1.0650 -2.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1261 -2.3836 -2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0409 -0.1642 0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3243 -1.1521 -0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4618 -2.1985 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1800 2.1992 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6161 -2.1789 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5501 -2.8952 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5403 -3.5951 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0410 -4.4601 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1819 -3.7004 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1881 -3.2713 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4819 -2.5429 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2169 -1.5143 0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6217 4.1039 -1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8209 3.5438 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3401 2.8398 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2266 2.0547 -3.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4127 0.8494 -2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1585 0.6457 -3.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2084 -0.0243 3.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7698 0.5354 2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0180 1.3391 4.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7131 2.8173 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4284 3.4351 2.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3425 3.8926 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1341 -1.8009 -2.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8513 -3.5500 -2.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5555 -2.4521 -3.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0069 -2.5481 -0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2999 -4.1742 -0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7716 -3.0889 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 42 1 0 0 0 0
2 9 2 0 0 0 0
3 12 1 0 0 0 0
3 44 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 13 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 14 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
13 19 2 0 0 0 0
13 35 1 0 0 0 0
14 20 2 0 0 0 0
14 36 1 0 0 0 0
15 21 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
18 41 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
21 28 2 0 0 0 0
21 43 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
4.2 InChI
InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3
4.3 InChIKey
LSDULPZJLTZEFD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O
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)
