3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
0.4950 -1.0501 1.7421 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3088 1.7458 0.6684 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3700 -0.4860 -0.0941 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3187 2.0708 -0.8623 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3909 -2.2143 0.7765 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8713 3.4020 0.2782 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8483 1.1428 -1.6610 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0824 -0.3942 -0.5681 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6934 -1.5045 0.3797 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4537 -0.1901 -0.2058 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2613 -1.7705 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8818 0.9491 -0.3749 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1377 -2.8080 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2737 -1.5268 -0.2287 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9836 -0.5273 -0.4424 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6136 -2.6002 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3676 0.7936 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1817 -0.8039 -2.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1665 0.8990 -1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5514 -2.9757 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9183 -2.1440 1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7401 -1.3252 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5864 0.9501 -0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3298 -0.0402 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6187 0.5043 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9085 2.9525 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0729 0.5649 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5626 1.7894 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2070 3.6717 1.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1891 0.9249 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5241 0.1868 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7955 1.5306 -1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2527 -3.5382 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0679 -3.2689 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3407 -1.8938 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9511 -0.5978 -1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1325 -3.5558 0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7516 -2.3787 1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9041 1.6156 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5395 0.9206 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2004 -0.9757 -2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3812 -1.7139 -2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2050 -0.0182 -2.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1317 0.6500 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7024 1.8802 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6271 -3.0707 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2279 -3.9231 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0604 -2.8765 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9325 -1.2921 2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3824 -2.9661 2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9559 -2.4739 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4397 -0.9137 1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4837 0.0297 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2838 2.5896 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2769 3.0869 2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8383 3.8413 1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6862 4.6409 2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8670 0.0752 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7798 1.2227 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7510 1.7667 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 52 1 0 0 0 0
2 12 1 0 0 0 0
2 26 1 0 0 0 0
3 15 1 0 0 0 0
3 27 1 0 0 0 0
4 23 1 0 0 0 0
4 28 1 0 0 0 0
5 22 2 0 0 0 0
6 26 2 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 17 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 28 2 0 0 0 0
25 53 1 0 0 0 0
26 29 1 0 0 0 0
27 30 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,6aR,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3-yl] acetate
4.2 InChI
InChI=1S/C23H30O7/c1-12(24)29-18-11-19(30-13(2)25)22(5)16-10-17-15(7-9-28-17)20(26)14(16)6-8-23(22,27)21(18,3)4/h7,9,14,16,18-19,27H,6,8,10-11H2,1-5H3/t14-,16+,18-,19+,22+,23-/m1/s1
4.3 InChIKey
MPFACQITBMQUJJ-PQIIFOIOSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1C[C@H](C([C@]2([C@]1([C@H]3CC4=C(C=CO4)C(=O)[C@@H]3CC2)C)O)(C)C)OC(=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)
