3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
1.9316 0.4136 -0.4626 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1355 0.0900 1.4823 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0076 -1.0977 -1.0581 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9103 -0.4943 0.0274 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5111 -0.8961 -0.7835 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1433 0.1889 1.1744 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6040 -2.4931 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5169 -1.8938 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9003 0.5529 -1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6298 1.7084 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3229 1.5871 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8035 -1.2203 0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3781 -0.7293 -2.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9992 -0.6910 1.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5336 3.0273 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8548 1.8899 0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9760 -2.0927 0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9754 0.5986 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9434 1.5516 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0688 -1.5842 -1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8002 0.3161 2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1496 -2.9673 -1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0973 -3.2409 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3567 -2.3023 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5769 -2.0214 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5050 0.8267 -2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9867 0.5352 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4624 2.1935 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4909 2.0975 0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2958 -1.1972 -3.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3779 0.3515 -2.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3962 -1.0542 -2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1645 -0.8703 2.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6904 2.9998 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4442 3.2021 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3886 3.8904 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0402 1.0285 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7227 2.7583 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7696 2.0634 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1017 -2.2402 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8492 -3.0775 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8961 -1.6428 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4558 2.5139 -0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3184 1.1324 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7902 1.7088 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 18 1 0 0 0 0
2 18 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 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 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1S,2S,5S,6R)-5,8,8,11-tetramethyl-2-tricyclo[4.3.2.02,5]undec-10-enyl] acetate
4.2 InChI
InChI=1S/C17H26O2/c1-11-8-13-9-15(3,4)10-14(11)16(5)6-7-17(13,16)19-12(2)18/h8,13-14H,6-7,9-10H2,1-5H3/t13-,14-,16+,17+/m1/s1
4.3 InChIKey
RTCCFKQEVBFZCO-JHNDHUHGSA-N
4.4 Canonical SMILES
CC1=C[C@@H]2CC(C[C@H]1[C@]3([C@@]2(CC3)OC(=O)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)
