3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-1.2375 -0.9134 1.6723 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6171 1.1562 0.2406 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2443 2.4284 -0.5577 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4923 2.4415 -0.2610 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5239 -3.8036 0.7672 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7415 -1.5226 -0.5164 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6812 2.4487 -1.6731 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3198 3.4949 1.4901 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3152 -1.8185 -0.3950 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5404 -1.0450 0.2575 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0460 -1.1250 0.0356 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0692 0.4258 -0.2719 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9604 -1.7915 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5249 0.4071 -0.2928 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2414 1.1562 0.0992 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3575 1.1476 0.3409 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3091 -1.8045 -0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3865 -3.2635 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8038 -3.2891 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3676 -1.9007 -1.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6724 -4.0102 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5771 0.3238 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9830 -1.2108 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6651 -1.7124 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5101 -0.9904 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2506 1.3903 1.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9594 0.6289 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6236 -0.5253 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0970 2.1509 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2857 3.5129 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2340 2.8468 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2831 4.7666 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1502 -1.2412 1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1687 0.5329 -1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6157 0.3737 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2772 1.2779 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4588 -2.8133 -0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2114 -1.8821 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6306 -3.3595 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7399 -3.8306 0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3468 -2.1616 -2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3028 -2.6819 -2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0835 -0.9612 -2.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5743 -5.0261 0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8433 -4.1083 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8661 -1.8588 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5675 -1.1361 2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3586 -0.2281 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7185 -2.0079 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2439 -2.3906 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6595 -0.6994 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1251 -1.8004 2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0497 0.4656 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4933 2.1258 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1900 1.8030 2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5369 2.3212 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4170 1.5681 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6675 -0.7861 -0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9101 3.2131 1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5480 3.7047 -0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0786 2.1618 0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2075 4.8361 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5865 4.7757 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2178 5.6332 0.1101 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 14 1 0 0 0 0
2 29 1 0 0 0 0
3 15 1 0 0 0 0
3 30 1 0 0 0 0
4 16 1 0 0 0 0
4 56 1 0 0 0 0
5 18 2 0 0 0 0
6 25 1 0 0 0 0
6 28 1 0 0 0 0
7 29 2 0 0 0 0
8 30 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 19 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 22 1 0 0 0 0
16 26 1 0 0 0 0
17 25 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 25 2 0 0 0 0
22 27 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 2 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(4aR,5S,6R,6aS,7S,11aS,11bR)-5-acetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1-oxo-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-6-yl] acetate
4.2 InChI
InChI=1S/C24H32O8/c1-12(25)31-19-18-15(11-16-14(8-10-30-16)23(18,6)28)22(5)17(27)7-9-21(3,4)24(22,29)20(19)32-13(2)26/h8,10,15,18-20,28-29H,7,9,11H2,1-6H3/t15-,18-,19+,20-,22-,23+,24+/m0/s1
4.3 InChIKey
MESLDFVKOWKXTR-CUFXUFNESA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1[C@@H]2[C@H](CC3=C([C@@]2(C)O)C=CO3)[C@]4(C(=O)CCC([C@@]4([C@H]1OC(=O)C)O)(C)C)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)
