3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
1.8562 0.4800 1.6278 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3614 -2.1583 0.3618 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9479 3.5811 0.5449 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8163 2.6609 -0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1774 -1.6819 -1.1930 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1828 -2.8239 0.8152 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3441 -3.7967 -0.9100 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0599 1.3568 -0.4709 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0473 0.2986 0.1988 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4095 1.1458 0.0940 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9169 -0.3392 -0.0731 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6098 0.5527 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5287 -1.1242 -0.1536 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1178 -1.3737 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6045 2.7439 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9498 2.0475 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4738 2.1207 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2734 -0.5974 0.6737 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0048 1.3074 -2.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0330 3.0412 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1044 0.1676 -1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5183 -0.2477 0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2061 0.5540 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8075 1.7593 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9264 -1.8375 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5657 0.7286 0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9628 -3.4347 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8905 2.0215 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3980 -4.3548 1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8025 -2.7976 -1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3869 1.3540 1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0676 -0.4997 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5223 -1.2339 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -1.4027 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2564 -2.3610 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9831 2.2583 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9190 2.2393 1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5128 2.0300 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2535 3.1628 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0806 -0.7439 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4841 2.1836 -2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9808 1.3324 -2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4956 0.4173 -2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1383 3.0252 -1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2808 4.0579 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8569 0.9047 -2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1998 0.0986 -1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7238 -0.8074 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5591 0.0951 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2058 -0.1269 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5355 -1.3164 0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0665 1.3943 1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2294 0.0077 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7948 2.6085 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9322 -4.0521 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4873 -4.3392 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0813 -5.3752 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1592 -3.6804 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9475 -2.5455 -2.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7791 -2.9960 -1.3838 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 13 1 0 0 0 0
2 27 1 0 0 0 0
3 15 2 0 0 0 0
4 24 1 0 0 0 0
4 28 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 27 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
14 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 28 2 0 0 0 0
26 53 1 0 0 0 0
27 29 1 0 0 0 0
28 54 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,5S,6aR,7S,11aS,11bR)-5-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)30-18-10-14-15(11-16-13(7-9-29-16)19(14)20(26)28-5)22(4)17(25)6-8-21(2,3)23(18,22)27/h7,9,14-15,18-19,27H,6,8,10-11H2,1-5H3/t14-,15+,18+,19-,22+,23-/m1/s1
4.3 InChIKey
FGVVZVPAVGZHMX-SHLUOHGRSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1C[C@@H]2[C@H](CC3=C([C@H]2C(=O)OC)C=CO3)[C@@]4([C@@]1(C(CCC4=O)(C)C)O)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)
