3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
2.0993 -1.7993 -1.7547 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7144 1.4484 -0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6521 0.7889 1.9476 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6158 0.8860 -1.2089 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2978 0.7230 -0.2030 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3672 -0.3604 0.2242 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1206 0.2226 0.3114 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4641 -1.2222 -0.1870 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8879 0.0579 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0401 -1.7642 -0.3369 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6534 2.0613 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6592 -2.2208 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2851 1.1948 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8491 -1.7402 0.3177 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0765 1.4532 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0964 2.5025 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2273 1.0009 -1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6247 0.7133 0.5284 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8789 -0.6770 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5063 0.0542 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7442 -0.9318 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8679 -2.2040 1.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0144 -0.7707 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5682 0.5834 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2078 -0.4648 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0581 0.1772 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5483 -1.1776 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7673 -2.4960 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4800 1.9634 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9974 2.8698 0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7170 -2.3794 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4153 -3.1877 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0776 2.1928 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3779 1.3127 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1120 -2.6165 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1007 1.8132 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9547 1.3694 1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2778 2.7259 -0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2685 3.4390 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8131 0.1680 -2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1927 1.2419 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5914 1.8681 -1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4009 -0.9161 -1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5838 0.2563 -1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0975 0.8209 -1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7981 -1.9217 0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3406 -1.0532 1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7751 -0.5714 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4166 -1.4711 2.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3195 -3.1448 1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8925 -2.3913 2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8904 -2.7055 -2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4379 -1.6377 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1495 1.5745 2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 52 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 54 1 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 27 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 16 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 19 1 0 0 0 0
14 22 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
19 23 2 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4aS,5R,6aS,7R,10aR,11aS,11bR)-5,10a-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
4.2 InChI
InChI=1S/C20H30O4/c1-11-12-8-15(21)17-18(2,3)6-5-7-19(17,4)14(12)10-20(23)13(11)9-16(22)24-20/h9,11-12,14-15,17,21,23H,5-8,10H2,1-4H3/t11-,12+,14+,15-,17+,19-,20-/m1/s1
4.3 InChIKey
QEMZAEJTEVBQAN-LBLADREPSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]2C[C@H]([C@@H]3[C@@]([C@H]2C[C@@]4(C1=CC(=O)O4)O)(CCCC3(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)
