Spektraris NMR
Premyrsinol-3-propanoate-5-benzoate-7,13,17-triacetate
Common Name: Premyrsinol-3-propanoate-5-benzoate-7,13,17-triacetate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H46O12/c1-9-25(40)46-28-18(2)16-36(43)27(28)30(47-31(41)22-13-11-10-12-14-22)35(17-44-19(3)37)24(45-20(4)38)15-23-26(33(23,6)7)29(35)34(8,32(36)42)48-21(5)39/h10-14,18,23-24,26-30,43H,9,15-17H2,1-8H3/t18-,23-,24+,26-,27+,28-,29-,30+,34-,35+,36+/m0/s1
InChIKey: InChIKey=XCYFSKKZKGHHRG-BZCIOZDJSA-N
Formula: C36H46O12
Molecular Weight: 670.744626
Exact Mass: 670.298927
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) | 42.8 |
| 2 (CH) | 37.2 |
| 3 (CH) | 78.1 |
| 4 (CH) | 50.3 |
| 5 (CH) | 69.8 |
| 6 (C) | 47.7 |
| 7 (CH) | 70.6 |
| 8 (CH2) | 22 |
| 9 (CH) | 18.9 |
| 10 (C) | 18.2 |
| 11 (CH) | 23.8 |
| 12 (CH) | 35 |
| 13 (C) | 85.7 |
| 14 (C) | 204.3 |
| 15 (C) | 84.1 |
| 16 (CH3) | 13.8 |
| 17 (CH2) | 62.8 |
| 18 (CH3) | 29.4 |
| 19 (CH3) | 14.8 |
| 20 (CH3) | 24.8 |
| 3a (C) | 173.5 |
| 3b (CH2) | 25.7 |
| 3c (CH3) | 8.7 |
| 5a (C) | 165.1 |
| 5b (C) | 132 |
| 5c (CH) | 129.6 |
| 5d (CH) | 128.2 |
| 5e (CH) | 129.8 |
| 5f (CH) | 128.2 |
| 5g (CH) | 129.6 |
| 7a (C) | 170.7 |
| 7b (CH3) | 21.3 |
| 13a (C) | 170.6 |
| 13b (CH3) | 21.3 |
| 17a (C) | 170.1 |
| 17b (CH3) | 20.5 |
