3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
-0.9548 1.0701 -1.7349 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5218 -0.9827 -0.4285 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3797 -2.5010 0.5565 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1899 3.5624 -0.7439 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0584 0.7826 0.4413 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4432 -1.3389 1.6597 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6428 -3.3131 -1.1990 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0881 1.6897 0.3840 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2147 1.0995 -0.3065 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3606 0.8402 -0.0276 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5335 2.0110 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3817 -0.3656 0.1720 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2039 -0.7113 0.2500 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1806 -1.2673 -0.1542 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1888 3.4791 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2102 3.1384 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6832 1.3381 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0209 1.7453 1.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9698 4.0445 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3987 -1.5230 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2202 2.0035 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6450 1.5780 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7662 0.3965 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6692 -0.8986 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2923 -2.6809 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0000 -1.3496 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4776 -1.4241 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1330 -3.4307 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8071 -0.2916 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6059 -2.0449 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2555 -4.6557 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4991 0.9551 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4829 -0.3577 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2906 -0.8598 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1754 -1.4490 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0462 4.1330 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0248 3.5438 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5928 1.3555 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9516 2.3443 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1520 0.7637 2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9175 2.1423 2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7909 2.4116 2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1224 4.1637 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7416 5.0396 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1666 1.0421 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2828 2.2643 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7998 2.7514 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1941 0.6966 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2579 1.3917 -2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3998 2.3691 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6585 1.9449 -2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3493 -3.1700 -1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1650 -3.1885 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3445 -2.3168 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8772 -0.1508 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5538 -1.7584 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4960 -3.1316 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6198 -1.6893 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7487 -4.4023 1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8628 -5.4014 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2653 -5.0797 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 51 1 0 0 0 0
2 12 1 0 0 0 0
2 27 1 0 0 0 0
3 14 1 0 0 0 0
3 28 1 0 0 0 0
4 16 2 0 0 0 0
5 23 1 0 0 0 0
5 29 1 0 0 0 0
6 27 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 16 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
17 23 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 24 1 0 0 0 0
20 25 2 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 2 0 0 0 0
24 26 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 29 2 0 0 0 0
26 54 1 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(4aR,5S,6R,6aR,11aS,11bR)-5-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1-oxo-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-6-yl] acetate
4.2 InChI
InChI=1S/C24H30O7/c1-12-15-8-10-29-17(15)11-16-19(12)20(30-13(2)25)21(31-14(3)26)24(28)22(4,5)9-7-18(27)23(16,24)6/h8,10,16,19-21,28H,1,7,9,11H2,2-6H3/t16-,19-,20+,21-,23-,24+/m0/s1
4.3 InChIKey
ZZMDEZKJZXKYRT-WZMHDAGDSA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1[C@@H]2[C@H](CC3=C(C2=C)C=CO3)[C@]4(C(=O)CCC([C@@]4([C@H]1OC(=O)C)O)(C)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)
