3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
-0.0062 -1.5672 -1.3258 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5391 1.1327 -0.7685 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6451 -0.5213 -1.2161 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8524 1.4654 0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4762 2.4763 0.3340 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1035 3.2728 -0.1069 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9368 -0.8005 -1.1348 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2269 0.8525 2.4473 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4228 -0.4915 0.8341 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1235 -1.7941 0.1020 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8620 -0.1639 0.2339 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6568 -2.1539 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5663 0.6981 0.5943 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8856 -1.3611 0.3881 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8372 -2.9675 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5464 -0.8824 0.1647 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0192 0.3307 0.9428 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2643 -2.6890 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5622 -0.6708 2.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4686 1.1586 0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8551 -2.6850 1.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2099 -3.2865 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2686 -1.0775 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8609 1.2689 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6938 0.2851 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0169 -2.0038 -0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9161 0.9308 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8290 2.4499 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9065 -0.5234 -1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9241 1.6007 1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7328 2.2611 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7634 2.7598 -2.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8562 -0.1289 -3.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7018 2.8253 1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7481 -0.0053 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 1.5323 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0931 -1.4794 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8728 -3.2278 1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5006 -3.8701 -0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5386 -1.1150 0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0458 0.1194 2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2703 -2.7119 -1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8888 -3.5299 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3739 -0.8181 2.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9770 0.2262 2.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2197 -1.4974 2.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8914 2.0221 0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4881 1.1802 1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8409 -3.1630 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1305 -3.4538 2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8749 -1.9195 2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2771 -3.4561 -0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1103 -3.0555 -1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6948 -4.2351 -0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0856 -2.4194 -1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7118 -3.0395 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9752 -1.7605 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8233 0.4982 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3657 3.1347 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0885 3.7905 -2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2650 2.6519 -2.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4307 2.0941 -2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6432 0.9391 -3.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8236 -0.3374 -3.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0951 -0.7149 -3.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0719 3.7117 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5642 2.9263 1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0632 2.7323 0.1239 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 16 1 0 0 0 0
3 29 1 0 0 0 0
4 17 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 13 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 15 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 16 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
14 18 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
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 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
[(1R,2S,3S,4aR,6aR,11aS,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate
4.2 InChI
InChI=1S/C26H34O8/c1-13-17-8-10-26(30)24(5,6)22(33-15(3)28)21(32-14(2)27)23(34-16(4)29)25(26,7)19(17)12-20-18(13)9-11-31-20/h9,11,17,19,21-23,30H,1,8,10,12H2,2-7H3/t17-,19-,21-,22+,23-,25-,26+/m0/s1
4.3 InChIKey
PPFRBUXKYCVYTK-GIPIGPSXSA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1[C@@H]([C@@]2([C@H]3CC4=C(C=CO4)C(=C)[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)
