Spektraris NMR
Premyrsinol-3-propanoate-5-isobutyrate-7,13,17-triacetate
Common Name: Premyrsinol-3-propanoate-5-isobutyrate-7,13,17-triacetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H48O12/c1-11-22(37)43-25-16(4)13-33(40)24(25)27(44-28(38)15(2)3)32(14-41-17(5)34)21(42-18(6)35)12-20-23(30(20,8)9)26(32)31(10,29(33)39)45-19(7)36/h15-16,20-21,23-27,40H,11-14H2,1-10H3/t16-,20-,21+,23-,24+,25-,26-,27+,31-,32+,33+/m0/s1
InChIKey: InChIKey=QICPIDYQTBMXLI-HAUPHRLVSA-N
Formula: C33H48O12
Molecular Weight: 636.7283
Exact Mass: 636.314577
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) | 50.2 |
| 5 (CH) | 68.7 |
| 6 (C) | 47.3 |
| 7 (CH) | 70.5 |
| 8 (CH2) | 22 |
| 9 (CH) | 18.7 |
| 10 (C) | 18 |
| 11 (CH) | 23.8 |
| 12 (CH) | 34.7 |
| 13 (C) | 85.9 |
| 14 (C) | 204.3 |
| 15 (C) | 83.9 |
| 16 (CH3) | 14 |
| 17 (CH2) | 63.4 |
| 18 (CH3) | 29.4 |
| 19 (CH3) | 14.7 |
| 20 (CH3) | 24.5 |
| 3a (C) | 174.1 |
| 3b (CH2) | 27.7 |
| 3c (CH3) | 8.8 |
| 5a (C) | 175 |
| 5b (CH) | 34 |
| 5c (CH3) | 18.7 |
| 5ba (CH3) | 18.5 |
| 7a (C) | 169.8 |
| 7b (CH3) | 21.2 |
| 13a (C) | 170.5 |
| 13b (CH3) | 21.2 |
| 17a (C) | 170.2 |
| 17b (CH3) | 21.1 |
