3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
-0.5598 1.0374 1.6904 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3114 -1.7558 0.6863 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3678 0.5105 -0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3157 -2.0683 -0.9347 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5470 -3.6180 0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8230 -1.2188 -1.6085 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0736 0.3854 -0.5659 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6982 1.5247 0.3323 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4576 0.1728 -0.1663 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2586 1.8039 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8920 -0.9463 -0.3422 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3225 1.4960 -0.1649 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1494 2.8106 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9770 0.5285 -0.4731 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6076 2.6025 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3616 -0.7538 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1438 0.7496 -2.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1566 -0.9244 -1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5168 2.9584 -0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9456 2.2628 1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7874 1.2747 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5834 -0.9614 -0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3432 0.0136 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4891 2.1631 1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6453 -0.5309 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9351 -2.9470 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0641 -0.5721 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5763 -1.7972 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7626 -3.3314 2.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1958 -0.8693 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4830 -0.1810 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8479 -1.5278 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4035 1.8413 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2587 3.5743 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1188 3.2342 -0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9226 0.5243 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1205 3.5608 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6631 2.3824 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9130 -1.6365 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4811 -0.7716 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2168 -0.0692 -2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1533 0.9421 -2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4548 1.6312 -2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1004 -0.6959 -2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7008 -1.9058 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5872 3.0508 -1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1945 3.9251 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0060 2.8102 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9785 2.5867 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9820 1.4573 2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4209 3.1145 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6272 1.7913 2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0867 3.1229 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5063 1.9643 1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5309 -0.0739 0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2982 -2.5883 -0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2104 -2.5696 3.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2998 -3.4508 2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2681 -4.2837 2.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8746 -0.0139 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8027 -1.1018 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7517 -1.7369 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 52 1 0 0 0 0
2 11 1 0 0 0 0
2 26 1 0 0 0 0
3 14 1 0 0 0 0
3 27 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 26 2 0 0 0 0
6 27 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 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
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 23 2 0 0 0 0
23 25 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 28 2 0 0 0 0
25 55 1 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 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-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3-yl] acetate
4.2 InChI
InChI=1S/C24H32O6/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/h8,10,16,18,20-21,27H,1,7,9,11-12H2,2-6H3/t16-,18-,20+,21-,23-,24+/m0/s1
4.3 InChIKey
MYVHVFGKOZGBLW-RAMHWAOYSA-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(=C)[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)
