3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-1.7540 0.3058 -1.7297 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0859 2.4583 -0.3600 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1853 0.1048 0.1602 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4055 -1.3180 -0.0343 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6550 -0.0155 -0.3436 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7859 -2.1789 0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0220 -1.5050 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6662 1.2436 -0.4268 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6392 0.8721 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6256 -1.5664 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7509 -1.6809 -1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9691 1.4814 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8916 -0.8690 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0532 0.4421 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0549 0.6867 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 0.5647 1.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4055 0.9743 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2045 0.2708 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8633 -2.1750 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7049 -3.2246 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2482 -1.9591 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8847 -1.7200 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8831 1.0678 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3928 1.9294 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8358 -2.6450 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3991 -1.3091 1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5450 -1.0512 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0973 -2.7195 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1068 -1.5932 -2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7467 1.6319 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3751 2.4511 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7576 -1.5227 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5623 1.2532 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4565 -0.3154 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7365 1.3883 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1150 0.8964 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6585 -0.4949 2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4238 1.0597 2.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6881 0.9733 2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4267 3.1483 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3499 1.4546 -1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1645 0.1871 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7503 1.7129 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 33 1 0 0 0 0
2 8 1 0 0 0 0
2 40 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,3aR,8S,8aS)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol
4.2 InChI
InChI=1S/C15H26O2/c1-10(2)15(17)8-7-14(4)6-5-11(3)9-12(16)13(14)15/h5,10,12-13,16-17H,6-9H2,1-4H3/t12-,13+,14-,15+/m0/s1
4.3 InChIKey
SUAPQGLGNKUSLY-LJISPDSOSA-N
4.4 Canonical SMILES
CC1=CC[C@]2(CC[C@]([C@@H]2[C@H](C1)O)(C(C)C)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)
