3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
-4.5792 1.9108 -0.3007 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1696 -0.5478 1.3516 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1271 3.3237 1.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1508 -2.9896 0.4436 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4476 2.0398 0.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4423 2.2769 2.2050 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3949 -0.6783 -1.5262 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1894 -1.3807 0.5262 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0621 -4.1596 2.1118 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5214 3.9046 -0.4338 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0944 0.5161 -0.1848 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4569 0.1580 -0.8703 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8841 -0.6625 -0.1911 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1298 1.4478 -0.0239 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0821 -1.0380 -0.0136 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1836 -0.0536 0.3770 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7685 1.6502 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3028 -1.8527 0.5755 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2649 1.9449 -0.8741 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0935 -2.2373 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5650 -1.4244 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4205 1.3844 -0.8621 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8400 3.1308 -0.1860 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2022 -0.2203 -2.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4398 -0.1384 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8588 1.0183 -1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1615 2.3606 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3754 -0.7858 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6986 -2.1780 -1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2085 -2.3671 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7287 -4.1173 1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2502 3.1402 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4856 -1.3354 -2.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2068 -5.3291 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7684 3.2890 1.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2993 0.7808 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0668 -0.9940 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1983 -0.1616 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8959 1.5695 -1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3237 2.6298 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2371 -1.5919 1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1496 1.9382 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9877 -2.7090 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5212 -3.0102 0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0401 2.1167 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1526 3.9870 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1062 -0.2170 -2.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7373 -1.2011 -2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5505 0.5057 -2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5994 0.2183 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4385 -0.3758 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8907 0.7458 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5527 1.8596 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5092 -1.5578 -2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0372 -3.0482 -1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7213 -2.5541 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2501 -2.5929 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6821 -3.3242 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2318 -1.9201 1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2110 -1.3085 1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4500 -2.4114 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4376 -0.9122 -1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3865 -1.1696 -3.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7871 -5.3350 -0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2990 -5.3340 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8714 -6.2295 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4109 4.1723 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9332 3.4206 2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3593 2.4107 2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 23 1 0 0 0 0
2 15 1 0 0 0 0
2 60 1 0 0 0 0
3 23 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 31 1 0 0 0 0
5 22 1 0 0 0 0
5 32 1 0 0 0 0
6 27 2 0 0 0 0
7 28 1 0 0 0 0
7 33 1 0 0 0 0
8 28 2 0 0 0 0
9 31 2 0 0 0 0
10 32 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
12 24 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
14 27 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
16 28 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 20 1 0 0 0 0
18 41 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 25 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
22 26 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 34 1 0 0 0 0
32 35 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
35 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl (1S,3'S,3'aR,4S,4'S,5R,5'aR,9'S,9'aS,9'bS)-4',9'-diacetyloxy-5'a-hydroxy-6',6',9'a-trimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene]-3'-carboxylate
4.2 InChI
InChI=1S/C25H34O10/c1-11(26)32-14-10-25(30)22(3,4)8-7-15(33-12(2)27)23(25,5)13-9-24(17(16(13)14)19(28)31-6)18-20(34-18)35-21(24)29/h13-18,20,30H,7-10H2,1-6H3/t13-,14-,15-,16-,17+,18-,20-,23-,24-,25+/m0/s1
4.3 InChIKey
BCESHLQRCAWNOE-SHIAWNSJSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3C[C@]4([C@H]([C@@H]3[C@H](C2)OC(=O)C)C(=O)OC)[C@@H]5[C@@H](O5)OC4=O)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)
