3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
0.2932 0.6366 -1.6266 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3733 -1.9669 0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9227 0.0139 0.6094 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0108 -1.4709 -0.8132 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0446 -1.4896 0.9696 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4820 2.4036 -1.3923 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9965 -3.6258 0.8611 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5235 1.9252 1.7596 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2348 -1.9789 -0.4492 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3778 0.4326 0.7071 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4304 1.2992 -0.3455 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8935 0.3193 0.2350 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9956 1.4469 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2830 -0.9984 0.8416 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2518 2.6691 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5541 1.7123 -0.0600 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5247 0.2363 0.8114 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7956 -1.0755 0.5441 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7061 2.5468 -1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3562 1.0939 2.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8024 -0.5049 1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7988 1.5874 -1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3309 2.7389 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9879 1.5716 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1760 -0.4994 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7454 0.4282 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0646 -0.0185 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0896 -3.2453 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7331 1.0676 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3153 -1.6326 -1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1992 -1.1877 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6867 -4.1447 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9512 1.0297 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4718 -1.3199 -2.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9007 -0.2186 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1323 -1.3185 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2801 3.2332 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2549 3.2744 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6703 2.2643 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4048 0.4307 1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2611 -1.8295 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1311 3.5549 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7508 2.1159 -2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8718 0.4763 2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6476 1.2356 2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8382 2.0745 2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8350 -0.0503 2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4477 -1.5327 1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5136 2.5321 -1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8779 1.6427 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5473 0.8297 -2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3123 3.1530 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7002 3.5832 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2115 2.6345 1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6030 -0.2788 -1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8264 0.4445 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0100 -1.8877 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5477 -3.8276 -1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7453 -4.1231 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3212 -5.1703 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1821 2.0431 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7939 0.4066 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7895 0.6262 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5145 -1.0764 -3.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8580 -2.2122 -3.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1765 -0.4971 -2.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 55 1 0 0 0 0
2 14 1 0 0 0 0
2 28 1 0 0 0 0
3 17 1 0 0 0 0
3 29 1 0 0 0 0
4 18 1 0 0 0 0
4 30 1 0 0 0 0
5 25 1 0 0 0 0
5 31 1 0 0 0 0
6 24 2 0 0 0 0
7 28 2 0 0 0 0
8 29 2 0 0 0 0
9 30 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
16 24 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
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 25 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 31 2 0 0 0 0
27 56 1 0 0 0 0
28 32 1 0 0 0 0
29 33 1 0 0 0 0
30 34 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1R,2S,3S,4aR,6aR,11aS,11bS)-1,3-diacetyloxy-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/C25H32O9/c1-12(26)32-20-21(33-13(2)27)23(4,5)25(30)9-7-15-17(24(25,6)22(20)34-14(3)28)11-18-16(19(15)29)8-10-31-18/h8,10,15,17,20-22,30H,7,9,11H2,1-6H3/t15-,17+,20+,21-,22+,24+,25-/m1/s1
4.3 InChIKey
SJZIFWGVHGVKAH-AVZLBZSXSA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1[C@@H]([C@@]2([C@H]3CC4=C(C=CO4)C(=O)[C@@H]3CC[C@]2(C([C@@H]1OC(=O)C)(C)C)O)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)
