3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-0.2878 -1.6294 -1.6501 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9828 1.0131 -1.1362 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4262 1.2724 0.0921 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9591 2.4265 0.9546 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6553 3.1432 -0.5472 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9685 0.5807 1.6669 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1077 -0.5678 0.5532 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5393 -1.8774 -0.2425 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3750 -0.1841 0.1031 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0755 -2.2767 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3924 -1.3721 0.3186 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1036 0.5926 0.2269 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4202 -3.0319 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8732 -2.7101 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9667 -1.0271 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5675 0.1868 0.4462 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8810 1.1488 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8433 -1.0536 -0.2189 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1242 -0.7697 2.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4303 -2.8035 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5132 -3.4090 -1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2521 0.3130 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3457 1.2683 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9944 -1.1705 -1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5242 0.9241 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2923 2.3190 -1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2920 2.2082 0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5981 1.3462 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1218 2.6146 -2.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3917 2.5254 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3591 0.0042 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5002 -1.4999 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8753 1.4411 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1537 -3.9412 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3688 -3.2916 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5174 -3.5239 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9479 -2.7225 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0197 -1.2757 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9367 -0.7551 -1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6982 -0.0172 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6539 1.2030 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3946 2.0032 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5309 -1.7793 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0909 -1.0260 2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1451 0.1500 2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5760 -1.5372 2.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6164 -2.0365 2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6928 -3.5091 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3785 -3.3582 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3455 -3.1363 -2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5848 -3.6212 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9768 -4.3417 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3063 -2.4774 -2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2534 -0.5624 -2.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8949 -2.2074 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9857 -0.8323 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4889 0.4898 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9345 3.0455 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0832 2.4424 -3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3685 3.6632 -3.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7975 1.9864 -3.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8285 3.4455 0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3308 2.5796 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6236 2.4119 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 53 1 0 0 0 0
2 12 1 0 0 0 0
2 26 1 0 0 0 0
3 16 1 0 0 0 0
3 28 1 0 0 0 0
4 23 1 0 0 0 0
4 27 1 0 0 0 0
5 26 2 0 0 0 0
6 28 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
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 31 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
17 23 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 22 1 0 0 0 0
18 24 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 27 2 0 0 0 0
25 57 1 0 0 0 0
26 29 1 0 0 0 0
27 58 1 0 0 0 0
28 30 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1R,2S,4aR,6aS,7R,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate
4.2 InChI
InChI=1S/C24H34O6/c1-13-16-7-9-24(27)22(4,5)12-20(29-14(2)25)21(30-15(3)26)23(24,6)18(16)11-19-17(13)8-10-28-19/h8,10,13,16,18,20-21,27H,7,9,11-12H2,1-6H3/t13-,16+,18+,20+,21+,23+,24-/m1/s1
4.3 InChIKey
JMOFRLILFOJJEZ-ZWZFWQKWSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]2CC[C@@]3([C@@]([C@H]2CC4=C1C=CO4)([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)
