Spektraris NMR
Neoabietic acid methyl ester
Common Name: Neoabietic acid methyl ester
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C21H32O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h13,17-18H,6-12H2,1-5H3/t17-,18+,20+,21+/m0/s1
InChIKey: InChIKey=XLNYKQDSHLEWFW-UYWIDEMCSA-N
Formula: C21H32O2
Molecular Weight: 316.478368
Exact Mass: 316.24023
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Toki, M., Ooi, T., Kusumi, T. J Nat Prod (1999) 62, 1504-9
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) | 38.4 |
| 2 (CH2) | 18.1 |
| 3 (CH2) | 36.9 |
| 4 (C) | 47.5 |
| 5 (CH) | 48.9 |
| 6 (CH2) | 24.8 |
| 7 (CH2) | 35.5 |
| 8 (C) | 138.4 |
| 9 (CH) | 51.4 |
| 10 (C) | 37.7 |
| 11 (CH2) | 22.2 |
| 12 (CH2) | 25.7 |
| 13 (C) | 128.2 |
| 14 (CH) | 122 |
| 15 (C) | 123.3 |
| 16 (CH3) | 20.2 |
| 17 (CH3) | 19.6 |
| 18 (C) | 179.3 |
| 19 (CH3) | 16.9 |
| 20 (CH3) | 15.2 |
| 18a (CH3) | 51.8 |
