3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
3.6879 2.3482 0.8534 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1775 -1.6839 -1.8049 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5228 0.3842 0.2048 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0525 1.8069 -1.5256 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7268 -0.0918 0.7093 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2017 -0.6153 0.2609 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6355 -0.6792 0.3760 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4346 2.5758 0.1757 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2249 -1.9588 -0.4054 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6105 1.8912 -0.4931 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7601 0.4260 -0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8713 0.5957 -0.0335 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6070 -2.0244 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2890 1.8198 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3839 -2.9096 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8376 -0.4782 1.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1053 -2.5782 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1906 4.0248 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1182 -2.8553 1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3713 -3.8602 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3709 1.0544 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7818 0.7513 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7655 0.7741 -1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1236 0.4450 1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0911 0.4909 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4492 0.1618 1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4330 0.1847 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4218 -0.8399 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1546 2.4566 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3331 0.2292 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8384 0.2427 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0359 0.7775 -1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4804 -2.4481 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8620 -1.9779 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4348 2.5042 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5102 1.5392 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4462 -3.7511 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3981 -3.3044 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4514 0.3766 2.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9261 -0.3738 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6340 -1.3646 2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9339 -1.9078 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0893 4.5226 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8705 4.5563 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4060 4.1251 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3333 -2.5085 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6506 -3.5522 1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0746 -3.3267 1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0786 -1.9477 2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3670 -4.6413 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4036 -3.6858 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3493 -4.2709 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5147 1.0081 -2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3797 0.4307 1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8531 0.5096 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7031 -0.0731 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7818 -0.2814 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 46 1 0 0 0 0
3 12 1 0 0 0 0
3 21 1 0 0 0 0
4 21 2 0 0 0 0
5 27 1 0 0 0 0
5 57 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 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
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 53 1 0 0 0 0
24 26 2 0 0 0 0
24 54 1 0 0 0 0
25 27 2 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 56 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1aS,2aS,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 4-hydroxybenzoate
4.2 InChI
InChI=1S/C22H30O5/c1-13(2)22(25)10-9-20(3)12-17-21(4,27-17)11-16(18(20)22)26-19(24)14-5-7-15(23)8-6-14/h5-8,13,16-18,23,25H,9-12H2,1-4H3/t16-,17-,18+,20-,21+,22+/m0/s1
4.3 InChIKey
NZRACXOBLXBSFK-QPOFKBRPSA-N
4.4 Canonical SMILES
CC(C)[C@@]1(CC[C@@]2([C@H]1[C@H](C[C@@]3([C@H](C2)O3)C)OC(=O)C4=CC=C(C=C4)O)C)O
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)
