Spektraris NMR
Premyrsinol-3-propanoate-5,17-diisobutyrate-7,13-diacetate
Common Name: Premyrsinol-3-propanoate-5,17-diisobutyrate-7,13-diacetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H52O12/c1-12-23(38)45-26-18(6)14-35(42)25(26)28(46-30(40)17(4)5)34(15-43-29(39)16(2)3)22(44-19(7)36)13-21-24(32(21,9)10)27(34)33(11,31(35)41)47-20(8)37/h16-18,21-22,24-28,42H,12-15H2,1-11H3/t18-,21-,22+,24-,25+,26-,27-,28+,33-,34+,35+/m0/s1
InChIKey: InChIKey=AUUNRGGLHLXZFP-CEWXVSSVSA-N
Formula: C35H52O12
Molecular Weight: 664.781535
Exact Mass: 664.345877
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Appendino, G., Belloro, E., Tron, G.C., Jakupovic, J., Ballero, M. J Nat Prod (1999) 62, 1399-404
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Cyclolathyranes; 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) | 42.8 |
| 2 (CH) | 37.3 |
| 3 (CH) | 78.2 |
| 4 (CH) | 50.4 |
| 5 (CH) | 68.6 |
| 6 (C) | 47.2 |
| 7 (CH) | 71.1 |
| 8 (CH2) | 21.9 |
| 9 (CH) | 18.8 |
| 10 (C) | 18 |
| 11 (CH) | 23.7 |
| 12 (CH) | 34.7 |
| 13 (C) | 86 |
| 14 (C) | 204.4 |
| 15 (C) | 84 |
| 16 (CH3) | 14 |
| 17 (CH2) | 63.5 |
| 18 (CH3) | 29.4 |
| 19 (CH3) | 14.8 |
| 20 (CH3) | 24.5 |
| 3a (C) | 174.1 |
| 3b (CH2) | 27.7 |
| 3c (CH3) | 8.8 |
| 5a (C) | 175.1 |
| 5b (CH) | 34.1 |
| 5c (CH3) | 18.7 |
| 5ba (CH3) | 18.5 |
| 7a (C) | 169.8 |
| 7b (CH3) | 21.2 |
| 13a (C) | 170.6 |
| 13b (CH3) | 21.3 |
| 17a (C) | 176.4 |
| 17b (CH) | 34.1 |
| 17c (CH3) | 19.3 |
| 17ba (CH3) | 18.6 |
