Spektraris NMR
Briarein I
Common Name: Briarein I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H52O14/c1-9-10-11-12-13-14-30(41)45-19-25-15-16-26(46-21(3)37)34(7)27(47-22(4)38)18-28(48-23(5)39)35(8,43)31(34)32(49-24(6)40)36(44)20(2)33(42)50-29(36)17-25/h15-17,20,26-29,31-32,43-44H,9-14,18-19H2,1-8H3/b16-15-,25-17+/t20-,26-,27-,28+,29-,31+,32-,34-,35+,36-/m0/s1
InChIKey: InChIKey=AVKWCSGMZJPGJL-FSFHKPIZSA-N
Formula: C36H52O14
Molecular Weight: 708.79108
Exact Mass: 708.335706
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Rodriguez, A.D., Ramirez, C., Cobar, O.M. J Nat Prod (1996) 59, 15-22
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Briaranes; 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 (C) | 45.3 |
| 2 (CH) | 75.6 |
| 3 (CH) | 132.1 |
| 4 (CH) | 127.4 |
| 5 (C) | 139 |
| 6 (CH) | 123.8 |
| 7 (CH) | 80 |
| 8 (C) | 81 |
| 9 (CH) | 69 |
| 10 (CH) | 37.9 |
| 11 (C) | 75.3 |
| 12 (CH) | 73.5 |
| 13 (CH2) | 26.2 |
| 14 (CH) | 72.9 |
| 15 (CH3) | 14 |
| 16 (CH2) | 63.6 |
| 17 (CH) | 44.7 |
| 18 (CH3) | 6.5 |
| 19 (C) | 176.3 |
| 20 (CH3) | 25 |
| 2a (C) | 172.1 |
| 2b (CH3) | 21 |
| 9a (C) | 170.4 |
| 9b (CH3) | 21.2 |
| 12a (C) | 168.7 |
| 12b (CH3) | 21.2 |
| 14a (C) | 169.6 |
| 14b (CH3) | 21.4 |
| 16a (C) | 173 |
| 16b (CH2) | 34 |
| 16c (CH2) | 24.8 |
| 16d (CH2) | 28.8 |
| 16e (CH2) | 28.9 |
| 16f (CH2) | 31.5 |
| 16g (CH2) | 22.4 |
| 16h (CH3) | 13.9 |
