3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-0.9028 -0.0723 0.5617 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2418 0.4588 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1596 1.4116 0.5533 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0825 -0.6111 -0.4398 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4380 2.2605 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1878 -2.1505 -0.4726 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5079 -0.1564 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3848 0.2625 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6500 0.3844 -1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0581 2.3776 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3557 -2.4587 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3673 -1.3744 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9242 1.1253 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0757 -2.9256 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3691 1.4683 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8066 -0.5291 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2499 1.9047 1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1422 -0.3045 -1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8798 3.2645 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5430 1.9259 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4849 -2.4460 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0774 0.3225 2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1530 1.0264 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8438 -0.7205 0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8658 0.4988 -2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1302 -0.5801 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3918 1.1636 -1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1551 2.9161 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4980 3.0276 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7636 -3.4611 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0563 -2.3824 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9141 -1.6407 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0753 -1.2449 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4003 -2.7532 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8949 -2.6511 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9013 -4.0014 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4607 1.8910 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7319 2.2097 -0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0451 0.6124 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 16 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
5 10 1 0 0 0 0
5 19 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 12 1 0 0 0 0
7 13 2 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1aR,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulene
4.2 InChI
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10,12-14H,5-8H2,1-4H3/t10-,12-,13-,14-/m1/s1
4.3 InChIKey
WGTRJVCFDUCKCM-FMKGYKFTSA-N
4.4 Canonical SMILES
CC1CCC2=C(CCC3C(C12)C3(C)C)C
4.5 Isomeric SMILES
C[C@@H]1CCC2=C(CC[C@@H]3[C@H]([C@H]12)C3(C)C)C
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)
