3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
0.7280 1.2853 -1.4887 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7816 2.4361 -0.8126 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1309 0.1865 -0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0621 0.0228 -0.2130 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2171 -4.6696 0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8660 2.5258 0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2953 0.0288 0.2813 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5403 0.0505 2.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0374 0.3757 0.7680 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4052 1.5555 -0.1012 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5957 -1.0104 0.1212 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9852 3.0174 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1389 1.4288 -0.0262 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9708 -1.1898 0.0248 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5961 0.4932 0.7776 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6643 0.0761 -0.5400 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5370 2.9751 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0864 1.8796 1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5662 0.4013 2.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2496 -2.2411 0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4232 3.6828 1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6816 4.0241 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3562 -2.4959 -0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6204 -3.4741 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5527 -3.6224 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3201 -2.5980 -1.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6925 -5.0118 -0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1452 2.4074 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4897 0.2491 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3471 0.0161 1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4079 -5.6050 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6537 2.2059 -2.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8714 0.6349 -2.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8328 -0.0404 1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9627 -1.0331 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4316 1.6473 0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3116 -1.4154 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0071 -0.2406 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5964 0.0690 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9169 3.9428 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9586 2.8431 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1775 1.9595 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7843 2.0797 2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3962 0.2321 2.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0958 1.3351 2.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1565 -0.3821 2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1193 -2.1990 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3248 -2.2701 0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7420 4.7312 1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6703 3.6894 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7856 3.2155 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0362 3.6698 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3802 4.2643 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1929 4.9788 -0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0845 1.7501 -2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9374 -1.7628 -1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5291 -3.5359 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4862 -5.5303 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7436 -6.6278 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9541 1.6141 -2.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8040 3.1790 -2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6020 1.6624 -2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4798 1.6275 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4884 -0.1059 -2.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9617 0.6621 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1236 -1.0616 1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3605 0.2624 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1201 0.6467 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 55 1 0 0 0 0
2 13 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 16 1 0 0 0 0
4 30 1 0 0 0 0
5 24 1 0 0 0 0
5 31 1 0 0 0 0
6 28 2 0 0 0 0
7 29 2 0 0 0 0
8 30 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 19 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
11 35 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 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 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 24 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 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 25 2 0 0 0 0
25 27 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 31 2 0 0 0 0
27 58 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 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1S,4aR,5S,6R,6aR,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
4.2 InChI
InChI=1S/C26H34O8/c1-13-17-9-11-31-19(17)12-18-21(13)22(33-15(3)28)23(34-16(4)29)26(30)24(5,6)10-8-20(25(18,26)7)32-14(2)27/h9,11,18,20-23,30H,1,8,10,12H2,2-7H3/t18-,20-,21-,22+,23-,25-,26+/m0/s1
4.3 InChIKey
LNEQDVOGNPILGB-WOWNGYFCSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)C(=C)[C@@H]3[C@H]([C@@H]2OC(=O)C)OC(=O)C)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)
