(4aR,4bS,10bR,12aR)-8-{(1S)-1-[(1S,6S)-1,6-Dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]hept-4-yl]ethyl}-12a-hydroxy-4a-methyl-1,4a,4b,5,6,10b,11,12a-octahydro-4,12-chrysenedione

(4aR,4bS,10bR,12aR)-8-{(1S)-1-[(1S,6S)-1,6-Dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]hept-4-yl]ethyl}-12a-hydroxy-4a-methyl-1,4a,4b,5,6,10b,11,12a-octahydro-4,12-chrysenedione

Common Name: (4aR,4bS,10bR,12aR)-8-{(1S)-1-[(1S,6S)-1,6-Dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]hept-4-yl]ethyl}-12a-hydroxy-4a-methyl-1,4a,4b,5,6,10b,11,12a-octahydro-4,12-chrysenedione

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C28H32O6/c1-15(21-14-25(2)27(4,34-25)24(31)33-21)16-7-9-18-17(12-16)8-10-20-19(18)13-23(30)28(32)11-5-6-22(29)26(20,28)3/h5-7,9,12,15,19-21,32H,8,10-11,13-14H2,1-4H3/t15-,19-,20-,21?,25-,26-,27+,28-/m0/s1

InChIKey: InChIKey=LEHNCCXDPOMEMU-GYKNGYHMSA-N

Formula: C28H32O6

Molecular Weight: 464.551139

Exact Mass: 464.219889

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Mareggiani, G., Picollo, M.I., Zerba, E., Burton, G., Tettamanzi, M.C., Benedetti-Doctorovich, M.O., Veleiro, A.S. J Nat Prod (2000) 63, 1113-6

Species:

Notes: Family : Steroids, Type : Abeo-Ergostanes, Group : Withanolides; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)

Carbon NMR Peaks

Position PPM
1 (C) 201.5
2 (CH) 129.1
3 (CH) 141
4 (CH2) 31.2
5 (C) 82.2
6 (C) 209.2
7 (CH2) 41
8 (CH) 39.5
9 (CH) 37.6
10 (C) 55.4
11 (CH2) 26.3
12 (CH2) 30.6
13 (C) 137.4
14 (C) 137.5
15 (CH) 125.9
16 (CH) 125.4
17 (C) 139.3
18 (CH) 128.2
19 (CH3) 13.2
20 (CH) 42.6
21 (CH3) 16.4
22 (CH) 77.8
23 (CH2) 32.6
24 (C) 59.3
25 (C) 62.7
26 (C) 169.7
27 (CH3) 13.6
28 (CH3) 17.7