3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
0.3446 1.2971 -1.6691 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9112 -1.2203 -0.8051 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3296 -1.3121 0.4874 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9616 -2.5928 0.6258 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6661 1.7449 -0.6920 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2160 -3.0325 -0.2135 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1577 -0.2287 1.3934 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 0.5599 0.6542 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4441 1.7632 -0.2963 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4657 0.1236 0.2188 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9714 2.1871 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0065 -0.6270 0.4945 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5425 2.9435 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4837 1.3147 0.3142 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8692 0.9226 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4663 -0.1905 0.6826 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9889 2.5504 -0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0318 0.9431 2.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0085 -1.1379 0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3357 2.9994 1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3814 3.1004 -1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8936 0.9269 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4037 -1.3632 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2832 -0.4519 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4745 -1.1665 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7724 -2.2499 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6615 -1.0646 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2298 -2.4636 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1102 -2.2928 -2.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4552 -1.9825 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4285 -0.1585 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7710 -1.4100 1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2842 3.7575 -0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4951 3.3660 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6257 1.5840 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9094 1.2301 -0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8638 0.5279 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6071 0.1413 1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6402 3.4057 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0873 2.3751 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3983 0.1146 2.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9471 1.1698 2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6725 1.8019 2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0077 -1.0043 2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4009 -2.0166 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3159 2.4176 1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3604 3.3861 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6832 3.8682 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8032 4.0290 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4388 3.3847 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2677 2.6043 -2.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1748 2.0604 -2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3975 -0.7933 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8233 -3.3662 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6070 -1.3668 -2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2007 -2.4469 -3.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7909 -3.1279 -2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1981 -1.8058 -1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2597 -3.0219 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5218 -1.7812 -0.0940 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 16 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 16 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 22 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 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
[(1R,2S,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-2-yl] acetate
4.2 InChI
InChI=1S/C23H30O7/c1-12(24)29-18-11-21(3,4)23(27)8-6-14-16(22(23,5)20(18)30-13(2)25)10-17-15(19(14)26)7-9-28-17/h7,9,14,16,18,20,27H,6,8,10-11H2,1-5H3/t14-,16+,18+,20+,22+,23-/m1/s1
4.3 InChIKey
SOBRISMVUYEESV-XCTTXMKUSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1CC([C@@]2(CC[C@@H]3[C@@H]([C@]2([C@H]1OC(=O)C)C)CC4=C(C3=O)C=CO4)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)
