3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
3.6805 -1.0046 1.6527 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5880 -1.7101 -0.3158 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3810 0.8458 -0.0171 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4556 -0.2993 0.1046 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9008 0.3735 0.7873 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9184 0.0605 -0.3157 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9512 2.1386 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9245 -1.6057 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3972 -0.9835 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3407 1.4142 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3234 2.5262 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0170 1.4439 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3571 -2.0686 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0094 1.1453 -1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3626 0.8500 1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8220 -0.2647 0.2935 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2148 0.0382 -1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6934 -1.2425 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8272 -0.9831 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0034 -1.0126 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2845 0.3252 -1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7578 0.0134 -2.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4965 -0.4999 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5911 0.2104 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0318 2.0071 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2663 2.9804 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6677 -2.4059 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7412 -1.4831 -1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3104 1.7274 -0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4988 1.3329 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6678 3.4319 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2612 2.7836 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1467 1.9540 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7376 2.2198 1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1043 -2.4161 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7532 -2.9392 -0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8479 1.3810 -2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5343 0.3119 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6638 2.0195 -1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2684 0.4518 2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1118 1.6509 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2913 0.1338 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8940 -0.8970 -2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7495 0.8647 -2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9698 -2.2355 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8319 -0.3299 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3947 -1.7975 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7072 -1.4926 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0953 1.0497 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2591 -1.6756 2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1529 0.4899 -3.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9524 -0.6921 -2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 50 1 0 0 0 0
2 19 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 14 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 18 2 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 2 0 0 0 0
21 49 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
4.2 InChI
InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20+/m0/s1
4.3 InChIKey
MHVJRKBZMUDEEV-APQLOABGSA-N
4.4 Canonical SMILES
CC1(CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)C=C
4.5 Isomeric SMILES
C[C@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)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)
