Methyl 6a,7b-thiocarbonyldioxyvouacapan-17b-oate

Methyl 6a,7b-thiocarbonyldioxyvouacapan-17b-oate

Common Name: Methyl 6a,7b-thiocarbonyldioxyvouacapan-17b-oate

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C22H28O5S/c1-21(2)7-5-8-22(3)12-10-13-11(6-9-25-13)14(19(23)24-4)15(12)16-17(18(21)22)27-20(28)26-16/h6,9,12,14-18H,5,7-8,10H2,1-4H3/t12-,14+,15+,16+,17-,18-,22+/m0/s1

InChIKey: InChIKey=UQIGCPDJMJPBNF-PCOFWTPZSA-N

Formula: C22H28O5S1

Molecular Weight: 404.52164

Exact Mass: 404.165745

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Rubinger, M.M.M., Castelo-Branco, P.D., Guilardi, S., Souza, E.M.R., Gambardella, M.T.D., Borges, E.E.L., Ferreira-Alves, D.L., Pilo-Veloso, D. J Braz Chem Soc (2004) 15, 219-23

Species:

Notes: Family : Terpenoids, Type : Diterpenoids, Group : Vouacapanes; 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 (CH2) 39.1
2 (CH2) 18.3
3 (CH2) 41
4 (C) 33.2
5 (CH) 56.1
6 (CH) 84.8
7 (CH) 91.5
8 (CH) 38.4
9 (CH) 48.7
10 (C) 40.7
11 (CH2) 21.7
12 (C) 149.7
13 (C) 112.5
14 (CH) 44.6
15 (CH) 108.5
16 (CH) 141.8
17 (C) 172.7
18 (CH3) 34.7
19 (CH3) 22.6
20 (CH3) 16.3
6a (C) 192.4
17a (CH3) 52.7