3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
1.7189 0.4603 -1.3555 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0834 3.1449 -0.5595 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1740 -2.1898 -0.5838 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8320 -3.5852 0.1784 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9852 0.7296 1.0994 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3268 1.6655 -0.9849 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5211 4.5116 0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3338 -4.0570 0.1272 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0991 -0.4435 0.8147 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6790 0.8360 0.0456 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2815 -0.8555 0.1304 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1863 1.2204 0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3277 0.3187 0.1408 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6436 1.9933 0.1574 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1165 -1.6277 0.7280 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7246 1.6158 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0801 -0.0523 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5320 -1.2413 1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9014 -2.1676 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8412 -0.1733 2.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6349 -0.0185 -0.6599 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3493 1.9296 1.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8375 2.1867 -0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2463 -2.3657 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0551 -1.4324 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7444 0.8964 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2271 -2.1343 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2419 4.2200 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0271 -3.2433 -0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0450 -3.4352 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3843 5.0150 -1.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5517 -3.2684 -2.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0265 1.5470 1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0821 -1.0682 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5902 0.5049 1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5316 2.2843 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7729 -2.4245 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6408 1.5399 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4561 2.4131 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2302 -0.3650 -0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0809 0.1845 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5384 -1.0009 2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2498 -2.0608 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2697 -3.0290 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0105 -2.1188 1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4320 -1.0558 2.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1391 0.6430 2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 0.0556 2.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4593 0.1336 -1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6534 2.7662 1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3591 2.3483 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2338 1.2680 2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7595 1.8164 -1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4118 3.1920 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9099 2.3054 -0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7094 1.2737 -1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0966 -1.7463 -1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6505 -4.3282 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4107 5.3782 -1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2887 5.8764 -1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1132 4.3961 -2.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2332 -4.1159 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7233 -3.3881 -2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1026 -2.3478 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7733 2.6057 1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9786 1.3229 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1174 1.3177 2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 56 1 0 0 0 0
2 14 1 0 0 0 0
2 28 1 0 0 0 0
3 15 1 0 0 0 0
3 29 1 0 0 0 0
4 24 1 0 0 0 0
4 30 1 0 0 0 0
5 26 1 0 0 0 0
5 33 1 0 0 0 0
6 26 2 0 0 0 0
7 28 2 0 0 0 0
8 29 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 34 1 0 0 0 0
12 17 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 16 1 0 0 0 0
13 21 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 18 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 24 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 25 1 0 0 0 0
21 26 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 2 0 0 0 0
25 27 1 0 0 0 0
27 30 2 0 0 0 0
27 57 1 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
30 58 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
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl (1S,4aR,5S,6aR,7S,11aS,11bS)-1,5-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate
4.2 InChI
InChI=1S/C25H34O8/c1-13(26)32-19-7-9-23(3,4)25(29)20(33-14(2)27)11-16-17(24(19,25)5)12-18-15(8-10-31-18)21(16)22(28)30-6/h8,10,16-17,19-21,29H,7,9,11-12H2,1-6H3/t16-,17+,19+,20+,21-,24+,25-/m1/s1
4.3 InChIKey
FSTCFKSVJSWZKZ-PPQOGKFUSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@H]([C@@H]3C[C@@H]2OC(=O)C)C(=O)OC)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)
