3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
2.3168 -0.9369 1.3578 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5521 1.4458 0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5196 0.3573 1.8164 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4441 1.1722 -1.2718 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4647 0.6962 -0.2559 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5267 -0.4554 0.0030 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0253 0.1326 0.1250 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3230 -1.1636 -0.6845 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0492 -0.0181 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1921 -1.6750 -0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8117 1.9170 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7883 -2.2239 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1243 1.1718 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7176 -1.7651 -0.3197 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2667 1.2607 0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2648 2.3769 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4364 1.1966 -1.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4752 0.5931 0.4152 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7356 -0.6650 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9695 -1.1158 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5947 0.2184 -1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7580 -2.5356 1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8636 -0.5943 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4054 0.7470 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7885 -0.1371 2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0535 -0.1416 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3994 -0.8684 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8915 -2.4952 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2862 -1.4372 -1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6019 1.6854 1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1709 2.7709 0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5743 -3.0304 -1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8025 -2.6889 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9151 2.0487 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2063 1.5311 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9792 -2.4844 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2808 1.6505 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2142 1.0106 1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4458 2.8096 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4385 3.1904 1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2370 0.4012 -2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6687 1.9625 -1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3595 1.6818 -2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0148 -0.7834 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6994 -1.3572 1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9393 -2.0415 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6867 0.3282 -1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3776 -0.6211 -2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2258 1.1316 -1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4739 -0.2115 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3545 -1.9580 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7788 -2.8436 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1758 -3.4602 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2887 -1.3321 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0754 -1.0825 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5726 0.6134 2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7280 -0.3247 3.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 50 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 25 1 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 27 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 16 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 18 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 19 1 0 0 0 0
14 22 1 0 0 0 0
14 36 1 0 0 0 0
15 16 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
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
19 23 2 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 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
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4aR,6aS,7R,10aR,11aS,11bR)-4a-hydroxy-10a-methoxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
4.2 InChI
InChI=1S/C21H32O4/c1-13-14-7-10-21(23)18(2,3)8-6-9-19(21,4)16(14)12-20(24-5)15(13)11-17(22)25-20/h11,13-14,16,23H,6-10,12H2,1-5H3/t13-,14+,16+,19-,20-,21-/m1/s1
4.3 InChIKey
VINXKOZSSIAGKQ-WSCLOSMMSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]2CC[C@@]3([C@@]([C@H]2C[C@@]4(C1=CC(=O)O4)OC)(CCCC3(C)C)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)
