Spektraris NMR
Premyrsinol-3-propanoate-5-isobutyrate-7,13-diacetate-17-nicotinate
Common Name: Premyrsinol-3-propanoate-5-isobutyrate-7,13-diacetate-17-nicotinate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H49NO12/c1-10-25(41)48-28-19(4)15-37(45)27(28)30(49-31(42)18(2)3)36(17-46-32(43)22-12-11-13-38-16-22)24(47-20(5)39)14-23-26(34(23,7)8)29(36)35(9,33(37)44)50-21(6)40/h11-13,16,18-19,23-24,26-30,45H,10,14-15,17H2,1-9H3/t19-,23-,24+,26-,27+,28-,29-,30+,35-,36+,37+/m0/s1
InChIKey: InChIKey=KRURFYCUEYWTFI-BGAPUMCSSA-N
Formula: C37H49N1O12
Molecular Weight: 699.785927
Exact Mass: 699.325476
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) | 78.3 |
| 4 (CH) | 50.5 |
| 5 (CH) | 69 |
| 6 (C) | 47.6 |
| 7 (CH) | 70.7 |
| 8 (CH2) | 22.3 |
| 9 (CH) | 18.9 |
| 10 (C) | 18.3 |
| 11 (CH) | 23.8 |
| 12 (CH) | 35 |
| 13 (C) | 85.7 |
| 14 (C) | 204.3 |
| 15 (C) | 84.1 |
| 16 (CH3) | 14.1 |
| 17 (CH2) | 64.3 |
| 18 (CH3) | 29.4 |
| 19 (CH3) | 14.8 |
| 20 (CH3) | 24.5 |
| 3a (C) | 174 |
| 3b (CH2) | 27.7 |
| 3c (CH3) | 8.8 |
| 5a (C) | 174.9 |
| 5b (CH) | 33.9 |
| 5c (CH3) | 18.4 |
| 5ba (CH3) | 18.3 |
| 7a (C) | 169.9 |
| 7b (CH3) | 21.2 |
| 13a (C) | 170.6 |
| 13b (CH3) | 21.3 |
| 17a (C) | 164.8 |
| 17b (C) | 126 |
| 17c (CH) | 153.9 |
| 17d (CH) | 150.5 |
| 17e (CH) | 136.7 |
| 17f (CH) | 123.7 |
