3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
0.9803 -1.1945 1.4667 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3683 -2.7204 0.8243 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1859 0.2711 0.4834 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9820 -0.5679 0.1754 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5447 2.0112 2.0973 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6628 4.7145 -0.6306 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4133 -3.1420 -0.1641 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2963 0.7063 -0.3493 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4792 -0.5518 -2.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1365 -0.3141 -0.7913 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6742 -1.5582 0.0968 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4822 1.0076 -0.1845 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0960 0.9491 -0.1026 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4767 -2.9203 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8719 -1.6608 0.0023 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6961 -0.1907 -0.7766 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5945 -0.3941 0.4899 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0056 -2.6398 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7008 2.2103 0.6860 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4089 -1.4937 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9513 2.3035 -0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7006 -0.4429 -2.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0568 -3.6786 -1.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3149 -3.9506 1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9836 3.4682 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1987 3.4621 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2109 2.3625 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2590 4.8371 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7217 -2.8871 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2356 5.5516 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5392 0.4214 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2755 -0.6297 -1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2610 -2.7104 2.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9835 0.1835 1.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7525 -0.8122 -1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8362 1.1108 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4378 1.1034 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1172 -1.9452 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9928 0.5575 -1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5303 -0.3537 1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3843 -2.4322 0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5356 -3.5446 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1757 -1.7622 -2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4991 -1.4111 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0216 2.4698 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7756 2.2309 -1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2601 0.2582 -2.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3418 -0.2095 -2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8820 -1.4216 -2.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4625 -4.6990 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4433 -3.2362 -2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0280 -3.7819 -1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5310 -3.5099 1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0044 -4.7950 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3097 -4.3784 1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9291 -1.0020 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5973 3.2777 0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7854 1.5562 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4466 2.4099 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5966 1.9147 2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0952 5.2564 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0103 6.6052 -0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6285 -2.0439 2.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3182 -3.6851 2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2577 -2.2637 2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7357 -0.8372 2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5061 0.9074 2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0676 0.3126 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9332 -1.5898 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2295 -1.1225 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1939 0.1333 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 56 1 0 0 0 0
2 15 1 0 0 0 0
2 29 1 0 0 0 0
3 16 1 0 0 0 0
3 31 1 0 0 0 0
4 17 1 0 0 0 0
4 32 1 0 0 0 0
5 19 1 0 0 0 0
5 60 1 0 0 0 0
6 26 1 0 0 0 0
6 30 1 0 0 0 0
7 29 2 0 0 0 0
8 31 2 0 0 0 0
9 32 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 20 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 25 1 0 0 0 0
19 27 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 26 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 30 2 0 0 0 0
28 61 1 0 0 0 0
29 33 1 0 0 0 0
30 62 1 0 0 0 0
31 34 1 0 0 0 0
32 35 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1S,4aR,5S,6R,6aS,7R,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
4.2 InChI
InChI=1S/C26H36O9/c1-13(27)33-19-8-10-23(4,5)26(31)22(35-15(3)29)21(34-14(2)28)20-17(24(19,26)6)12-18-16(9-11-32-18)25(20,7)30/h9,11,17,19-22,30-31H,8,10,12H2,1-7H3/t17-,19-,20-,21+,22-,24-,25-,26+/m0/s1
4.3 InChIKey
ZMDJQZBKCANBDV-ZWSLWUGUSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@]([C@@H]3[C@H]([C@@H]2OC(=O)C)OC(=O)C)(C)O)C)O)(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)
