3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
-0.8523 1.6605 1.5588 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1427 -1.0446 1.1068 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3750 -1.5508 -0.4066 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0324 -2.1253 -0.7159 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2155 -3.0541 0.7215 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2994 -2.3452 -1.0498 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1202 -0.8637 -1.7554 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1644 0.5217 -0.5152 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8196 1.8365 0.1174 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2429 0.2937 0.2027 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3198 2.1161 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1728 1.5431 0.0079 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1258 -0.6963 -0.2808 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1195 3.0541 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5098 2.8226 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1679 0.8322 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5669 -0.4202 -0.7385 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0836 0.6237 -2.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6061 1.3297 0.5836 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9708 -0.9797 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9639 3.2125 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4833 2.6251 -1.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1650 0.0522 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3054 -1.0307 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6684 1.3054 2.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4162 -0.2921 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9410 -2.0998 1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 -1.6794 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6829 -1.4708 -0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4501 -1.9255 2.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5338 -2.2506 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0560 0.1787 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3172 1.6882 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7520 -1.5704 -0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2895 3.9432 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2245 3.3138 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 3.6866 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4211 2.7904 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1810 1.0193 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3060 0.6488 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5819 -0.3244 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7679 -0.1599 -2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8167 0.4800 -2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5192 1.5783 -2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2353 2.1631 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3987 -1.8733 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9877 2.9296 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0069 3.3891 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4452 4.1716 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5272 2.9001 -1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2292 1.8851 -2.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8829 3.5211 -1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9425 2.5286 1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6860 1.0893 2.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3914 2.2759 2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0068 0.5458 2.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3181 0.2812 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0342 -1.0047 2.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6109 -1.9045 3.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0984 -2.7682 3.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2405 -3.3032 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5819 -2.1759 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4334 -1.8372 1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 53 1 0 0 0 0
2 13 1 0 0 0 0
2 27 1 0 0 0 0
3 17 1 0 0 0 0
3 29 1 0 0 0 0
4 24 1 0 0 0 0
4 28 1 0 0 0 0
5 27 2 0 0 0 0
6 28 2 0 0 0 0
7 29 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 32 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
14 36 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
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 23 1 0 0 0 0
19 25 1 0 0 0 0
19 45 1 0 0 0 0
20 24 2 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 26 2 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 28 1 0 0 0 0
26 57 1 0 0 0 0
27 30 1 0 0 0 0
29 31 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1R,2S,4aR,6aS,7R,11aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate
4.2 InChI
InChI=1S/C24H32O7/c1-12-15-7-8-24(28)22(4,5)11-19(29-13(2)25)21(30-14(3)26)23(24,6)17(15)10-18-16(12)9-20(27)31-18/h9-10,12,15,17,19,21,28H,7-8,11H2,1-6H3/t12-,15+,17+,19+,21+,23+,24-/m1/s1
4.3 InChIKey
PFIWRCVWRGIPSM-CKCPJULZSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]2CC[C@@]3([C@@]([C@H]2C=C4C1=CC(=O)O4)([C@H]([C@H](CC3(C)C)OC(=O)C)OC(=O)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)
