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)
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 |