Spektraris NMR
Bractealine
Common Name: Bractealine
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C21H28O4/c1-12(2)14-16(22)13-8-11-21(25-6)19(3,4)9-7-10-20(21,5)15(13)18(24)17(14)23/h23H,1,7-11H2,2-6H3/t20-,21?/m1/s1
InChIKey: InChIKey=RAMWWUZSJYSENU-VQCQRNETSA-N
Formula: C21H28O4
Molecular Weight: 344.445415
Exact Mass: 344.198759
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Ulubelen, A., Oksuz, S., Kolak, U., Tan, N., Bozok-Johansson, C., Celik, C., Kohlbau, H.J., Voelter, W. Phytochemistry (1999) 52, 1455-9
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Abietanes; 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) | 31.9 |
| 2 (CH2) | 19.8 |
| 3 (CH2) | 41.2 |
| 4 (C) | 30.2 |
| 5 (C) | 68.3 |
| 6 (CH2) | 18.2 |
| 7 (CH2) | 38.6 |
| 8 (C) | 139.2 |
| 9 (C) | 147.4 |
| 10 (C) | 40.1 |
| 11 (C) | 184.8 |
| 12 (C) | 144.2 |
| 13 (C) | 139.2 |
| 14 (C) | 183.6 |
| 15 (C) | 148.5 |
| 16 (CH2) | 114.2 |
| 17 (CH3) | 19.8 |
| 18 (CH3) | 30.1 |
| 19 (CH3) | 22.7 |
| 20 (CH3) | 23.9 |
| 5a (CH3) | 59.8 |
