Spektraris NMR
Premyrsinol-3-propanoate-5(R-methyl)butyrate-7,13-diacetate-17-isobutyrate
Common Name: Premyrsinol-3-propanoate-5(R-methyl)butyrate-7,13-diacetate-17-isobutyrate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H54O12/c1-12-24(39)46-28-19(6)15-36(43)27(28)30(47-25(40)13-17(2)3)35(16-44-31(41)18(4)5)23(45-20(7)37)14-22-26(33(22,9)10)29(35)34(11,32(36)42)48-21(8)38/h17-19,22-23,26-30,43H,12-16H2,1-11H3/t19-,22-,23+,26-,27+,28-,29-,30+,34-,35+,36+/m0/s1
InChIKey: InChIKey=HXQWWWNFVQDPPL-DFSLEFKMSA-N
Formula: C36H54O12
Molecular Weight: 678.808152
Exact Mass: 678.361527
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) | 37.4 |
| 3 (CH) | 78.2 |
| 4 (CH) | 50.5 |
| 5 (CH) | 68.6 |
| 6 (C) | 47.2 |
| 7 (CH) | 71.2 |
| 8 (CH2) | 21.9 |
| 9 (CH) | 18.7 |
| 10 (C) | 18.1 |
| 11 (CH) | 24 |
| 12 (CH) | 34.7 |
| 13 (C) | 86 |
| 14 (C) | 204.5 |
| 15 (C) | 84.1 |
| 16 (CH3) | 14.1 |
| 17 (CH2) | 63.7 |
| 18 (CH3) | 29.5 |
| 19 (CH3) | 15 |
| 20 (CH3) | 23.9 |
| 3a (C) | 174.1 |
| 3b (CH2) | 27.7 |
| 3c (CH3) | 8.8 |
| 5a (C) | 176.4 |
| 5b (CH2) | 40.9 |
| 5c (CH) | 27.2 |
| 5d (CH3) | 11.6 |
| 5ca (CH3) | 18.8 |
| 7a (C) | 169.9 |
| 7b (CH3) | 21.2 |
| 13a (C) | 170.7 |
| 13b (CH3) | 21.3 |
| 17a (C) | 174.7 |
| 17b (CH) | 34.1 |
| 17c (CH3) | 18.8 |
| 17ba (CH3) | 18.7 |
