3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
-0.5773 -0.9767 -1.6614 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2254 1.6823 -0.7161 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3565 -0.4592 0.1422 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3165 1.9744 1.0794 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7608 3.3879 -0.4509 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8357 1.2596 1.6094 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7105 -1.5035 -0.3161 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0797 -0.3997 0.6228 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2681 -1.7613 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8368 0.9566 0.3594 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9687 -0.4715 0.4838 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1296 -2.7946 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3198 0.8079 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4556 -0.2732 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5580 -2.5634 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1874 -0.7564 2.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9629 -2.2205 -1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5377 -2.9027 0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1997 -1.3095 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1349 0.8721 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5987 -1.1890 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5136 0.9443 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2638 -0.0429 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3732 -2.2747 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7958 2.8854 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0628 0.6170 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6044 0.4227 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5816 1.6495 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0570 3.5261 -2.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1864 0.9131 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7582 1.5813 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9313 -0.4753 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3105 -3.5645 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1522 -3.2085 0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8436 1.6542 0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5204 0.9187 -1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5588 -2.5103 -1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1341 -3.4497 -0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2938 0.0069 2.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2080 -0.8238 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3122 -1.7027 2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4285 -3.0600 -1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0134 -1.4118 -2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9903 -2.5585 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0253 -2.7495 1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2209 -3.8753 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6088 -2.9852 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0850 -0.1641 -1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6143 1.6771 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3863 -3.1823 -0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9466 -2.4999 -2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4158 -1.9904 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4838 -0.0688 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3414 2.3780 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1178 2.8899 -3.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9851 3.6933 -1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5147 4.4921 -2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8600 0.0543 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7843 1.1530 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7508 1.7758 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 48 1 0 0 0 0
2 10 1 0 0 0 0
2 25 1 0 0 0 0
3 11 1 0 0 0 0
3 26 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 25 2 0 0 0 0
6 26 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 19 1 0 0 0 0
14 20 2 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
23 27 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
27 28 2 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1S,3R,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] acetate
4.2 InChI
InChI=1S/C24H30O6/c1-13-16-7-9-24(27)22(4,5)20(29-14(2)25)12-21(30-15(3)26)23(24,6)18(16)11-19-17(13)8-10-28-19/h8,10-11,20-21,27H,7,9,12H2,1-6H3/t20-,21+,23+,24-/m1/s1
4.3 InChIKey
VVJWDPJDEOTQOZ-AWAHEQQVSA-N
4.4 Canonical SMILES
CC1=C2CC[C@@]3([C@@](C2=CC4=C1C=CO4)([C@H](C[C@H](C3(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)
