3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
2.1691 0.1434 -1.5774 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6681 2.5908 0.2072 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1228 -3.1337 -0.6293 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6453 -3.5584 -0.2563 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2413 0.5165 1.4735 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7146 1.8724 -0.3359 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0647 3.7998 -1.6198 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6414 -1.0026 0.4759 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3006 0.2990 -0.1379 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1636 -1.1496 -0.0855 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7160 0.1458 0.1605 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8590 0.4905 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4527 1.5242 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0173 1.4344 -0.2739 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5409 -2.1678 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6094 -0.8173 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6000 -2.4016 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1296 0.0668 -0.5385 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5898 -1.0423 2.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0106 -2.0737 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4539 1.6072 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2336 0.9040 1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6701 -1.3212 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9565 -2.4026 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1206 0.9365 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8952 -1.8516 -1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8335 -3.2121 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5572 3.7070 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3218 4.8344 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1598 1.2619 2.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2325 -1.2832 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8748 0.2214 1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8988 2.4343 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4406 1.6773 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0340 1.4425 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6621 -0.7458 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6271 -0.9361 -1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7043 -2.3577 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0898 -3.3337 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0466 0.4207 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9381 -0.2719 2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5602 -0.9311 2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2331 -2.0141 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1358 -2.1080 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5227 -2.9552 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0552 2.5933 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2488 1.4275 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5442 1.6628 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6042 1.7170 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2690 1.2663 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1993 0.0811 2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6013 -0.6768 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7217 -1.3146 -1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5150 -4.0291 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9081 5.0606 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2328 5.7252 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3787 4.5676 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1702 1.1900 1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8421 2.3068 2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1594 0.8296 3.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 52 1 0 0 0 0
2 14 1 0 0 0 0
2 28 1 0 0 0 0
3 15 2 0 0 0 0
4 24 1 0 0 0 0
4 27 1 0 0 0 0
5 25 1 0 0 0 0
5 30 1 0 0 0 0
6 25 2 0 0 0 0
7 28 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 14 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
15 20 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 24 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 23 1 0 0 0 0
18 25 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 2 0 0 0 0
23 26 1 0 0 0 0
26 27 2 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
28 29 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl (4aR,6S,6aR,7S,11aS,11bR)-6-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-1-oxo-2,3,5,6,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-7-carboxylate
4.2 InChI
InChI=1S/C23H30O7/c1-12(24)30-16-11-23(27)21(2,3)8-6-17(25)22(23,4)14-10-15-13(7-9-29-15)18(19(14)16)20(26)28-5/h7,9,14,16,18-19,27H,6,8,10-11H2,1-5H3/t14-,16-,18+,19-,22-,23+/m0/s1
4.3 InChIKey
WRVBJIVZZAJHJM-ANLLKEILSA-N
4.4 Canonical SMILES
CC(=O)OC1CC2(C(CCC(=O)C2(C3C1C(C4=C(C3)OC=C4)C(=O)OC)C)(C)C)O
4.5 Isomeric SMILES
CC(=O)O[C@H]1C[C@@]2([C@@]([C@@H]3[C@@H]1[C@@H](C4=C(C3)OC=C4)C(=O)OC)(C(=O)CCC2(C)C)C)O
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)
