Spektraris NMR
Premyrsinol-3-propanoate-5-isobutyrate-7,13,17-triaacetate
Common Name: Premyrsinol-3-propanoate-5-isobutyrate-7,13,17-triaacetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H46O12/c1-14(2)27(37)43-26-23-24(42-18(6)35)15(3)12-32(23,39)28(38)30(10,44-19(7)36)25-22-20(29(22,8)9)11-21(41-17(5)34)31(25,26)13-40-16(4)33/h14-15,20-26,39H,11-13H2,1-10H3/t15-,20-,21+,22-,23+,24-,25-,26+,30-,31+,32+/m0/s1
InChIKey: InChIKey=ZMOIGFFTSFEHJH-PDJXXINVSA-N
Formula: C32H46O12
Molecular Weight: 622.701683
Exact Mass: 622.298927
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) | 42.7 |
| 2 (CH) | 37.3 |
| 3 (CH) | 78.2 |
| 4 (CH) | 50.1 |
| 5 (CH) | 68.7 |
| 6 (C) | 47.4 |
| 7 (CH) | 70.5 |
| 8 (CH2) | 22.1 |
| 9 (CH) | 18.8 |
| 10 (C) | 18.1 |
| 11 (CH) | 23.8 |
| 12 (CH) | 34.7 |
| 13 (C) | 85.9 |
| 14 (C) | 204.3 |
| 15 (C) | 84 |
| 16 (CH3) | 14 |
| 17 (CH2) | 63.4 |
| 18 (CH3) | 29.5 |
| 19 (CH3) | 14.8 |
| 20 (CH3) | 24.5 |
| 3a (C) | 171 |
| 3b (CH3) | 21.3 |
| 5a (C) | 175.2 |
| 5b (CH) | 34.1 |
| 5c (CH3) | 18.7 |
| 5ba (CH3) | 18.5 |
| 7a (C) | 170.7 |
| 7b (CH3) | 21.3 |
| 13a (C) | 170.3 |
| 13b (CH3) | 21.2 |
| 17a (C) | 170 |
| 17b (CH3) | 21.1 |
