3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
68 69 0 1 0 0 0 0 0999 V2000
2.3301 -1.6510 1.3444 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1449 0.6709 -0.5839 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6391 -0.1698 0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3606 2.1697 0.6716 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7093 0.2187 0.9314 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7408 -0.7340 1.4903 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3250 -0.5934 0.3668 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2037 -1.8764 0.4989 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0568 -2.2412 1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2960 -2.9229 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0657 0.7544 0.3521 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0153 0.1179 1.2532 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7166 -2.4037 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1983 -0.4444 2.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1807 1.9277 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8507 1.6063 1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9025 2.3918 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5517 -3.6640 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5512 -2.6767 -1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9158 3.8748 1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2345 1.4354 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9989 -0.0812 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2671 1.2476 -1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5026 -0.4143 -1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8941 1.5650 -2.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1652 -1.7578 -1.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4561 0.7711 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2040 0.5531 -2.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8517 0.4126 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5305 1.9139 -1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2237 -0.6454 -0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6922 -2.4495 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5779 -2.6316 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1431 -3.8576 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6955 -3.2133 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4671 0.9509 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6988 -0.1871 2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3808 -1.6694 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0787 0.6047 3.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6816 -1.0426 3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9607 -0.6758 3.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2756 1.6981 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8355 2.7826 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6048 2.0796 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6604 -2.5032 1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9140 -4.0313 -1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4444 -3.4696 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0003 -4.4883 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1195 -1.7566 -2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9128 -3.2273 -2.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2533 -3.2789 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0223 4.1804 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7346 4.1746 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0293 4.4281 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0939 0.9032 -3.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5479 2.6006 -2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7464 1.4446 -3.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0827 -1.8641 -2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5191 -2.5532 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6319 -1.9051 -2.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2323 0.6234 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5876 0.3438 -3.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5213 1.1764 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3948 -0.5385 0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0095 0.2811 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9144 2.2247 -0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3708 2.6537 -2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5836 1.9579 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 45 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 12 1 0 0 0 0
3 22 1 0 0 0 0
4 21 2 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 15 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 2 0 0 0 0
16 44 1 0 0 0 0
17 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 27 2 0 0 0 0
24 26 1 0 0 0 0
24 28 2 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 29 1 0 0 0 0
27 61 1 0 0 0 0
28 30 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate
4.2 InChI
InChI=1S/C25H38O5/c1-9-17(6)22(26)29-19-13-16(5)14-20(30-23(27)18(7)10-2)24(8)11-12-25(28,15(3)4)21(19)24/h9-10,14-15,19-21,28H,11-13H2,1-8H3/b17-9-,18-10-/t19-,20+,21+,24+,25+/m0/s1
4.3 InChIKey
FVVSHRMUDMBKFA-UBQYLBFWSA-N
4.4 Canonical SMILES
C/C=C(/C)\C(=O)O[C@H]1CC(=C[C@H]([C@@]2([C@@H]1[C@@](CC2)(C(C)C)O)C)OC(=O)/C(=C\C)/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)
