3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
1.6478 0.8091 -1.5914 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0607 -1.7636 -0.6028 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4579 3.3539 -0.3975 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8713 -2.8826 0.5612 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0015 1.6522 1.1914 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5842 -3.7485 0.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1724 0.1560 0.6966 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7309 1.3187 -0.2351 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2746 -0.2464 0.1627 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2591 1.6943 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2700 0.9774 0.1447 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1435 -1.0699 0.6431 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7797 2.5324 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6536 2.1903 -0.5931 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1184 0.4012 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6083 -0.6987 0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8944 -1.4721 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0485 0.5793 2.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6644 0.6264 -0.5013 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7946 2.5757 -1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5577 2.5063 1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0905 -0.7689 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2701 -1.6792 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7227 1.5685 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2905 -1.4705 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3060 -3.1038 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1095 -2.7467 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4258 2.4046 -1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1849 -3.6953 -1.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1717 -0.5611 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4555 1.2755 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8405 -1.7532 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1262 3.3269 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7689 2.9897 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6614 1.9858 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1567 0.6367 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1591 -0.0067 -1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2488 -1.5780 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7461 -0.3908 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9474 -1.3092 1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3023 -2.3745 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5903 -0.2074 2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4455 1.4784 2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0088 0.7550 2.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5867 0.7151 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2683 3.5330 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7113 2.0774 -2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8590 2.8032 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9121 3.3848 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5905 2.8780 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4769 1.9259 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6359 1.5616 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0750 4.0709 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1775 -1.0978 -0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7311 -3.6297 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0604 1.7612 -1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7015 2.9228 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0514 3.1518 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1714 -3.5438 -2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3817 -4.7701 -1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9193 -3.2370 -2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 52 1 0 0 0 0
2 12 1 0 0 0 0
2 26 1 0 0 0 0
3 14 1 0 0 0 0
3 53 1 0 0 0 0
4 23 1 0 0 0 0
4 27 1 0 0 0 0
5 24 2 0 0 0 0
6 26 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 30 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 14 1 0 0 0 0
11 19 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 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 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 23 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
19 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 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
24 28 1 0 0 0 0
25 27 2 0 0 0 0
25 54 1 0 0 0 0
26 29 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1S,4aR,6S,6aR,7S,11aS,11bS)-7-acetyl-4a,6-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate
4.2 InChI
InChI=1S/C23H32O6/c1-12(24)19-14-7-9-28-17(14)10-15-20(19)16(26)11-23(27)21(3,4)8-6-18(22(15,23)5)29-13(2)25/h7,9,15-16,18-20,26-27H,6,8,10-11H2,1-5H3/t15-,16-,18-,19+,20-,22-,23+/m0/s1
4.3 InChIKey
UOELDQSKHYIUSX-SXODYGAESA-N
4.4 Canonical SMILES
CC(=O)[C@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4([C@H](CCC([C@@]4(C[C@@H]2O)O)(C)C)OC(=O)C)C
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)
