Spektraris NMR
12-Acetoxy-7a-butoxyethoxyabieta-6a-yl
Common Name: 12-Acetoxy-7a-butoxyethoxyabieta-6a-yl
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C48H70O5/c1-13-14-23-50-24-25-51-42-36-27-35(31(4)5)39(52-32(6)49)29-38(36)48(12)22-16-20-46(9,10)44(48)43(42)53-40-28-37-33(26-34(40)30(2)3)17-18-41-45(7,8)19-15-21-47(37,41)11/h17-18,26-31,41-44H,13-16,19-25H2,1-12H3/t41?,42-,43-,44-,47+,48+/m0/s1
InChIKey: InChIKey=RAHJZMSYESKORP-OCRVIYPHSA-N
Formula: C48H70O5
Molecular Weight: 727.0682
Exact Mass: 726.522325
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Hsieh, C.L., Tseng, M.H., Kuo, Y.H. Chem Pharm Bull (2005) 53, 1463-5
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) | 39.5 |
| 2 (CH2) | 19.1 |
| 3 (CH2) | 42.7 |
| 4 (C) | 34.3 |
| 5 (CH) | 55.5 |
| 6 (CH) | 78.1 |
| 7 (CH) | 80.6 |
| 8 (C) | 130.4 |
| 9 (C) | 150.6 |
| 10 (C) | 38.1 |
| 11 (CH) | 117.2 |
| 12 (C) | 148.4 |
| 13 (C) | 136.7 |
| 14 (CH) | 129.4 |
| 15 (CH) | 27 |
| 16 (CH3) | 22.9 |
| 17 (CH3) | 23.1 |
| 18 (CH3) | 35 |
| 19 (CH3) | 22.8 |
| 20 (CH3) | 24.6 |
| 1' (CH2) | 36.2 |
| 2' (CH2) | 19.2 |
| 3' (CH2) | 41.1 |
| 4' (C) | 32.9 |
| 5' (CH) | 51 |
| 6' (CH) | 127.4 |
| 7' (CH) | 127.2 |
| 8' (C) | 125.6 |
| 9' (C) | 146.9 |
| 10' (C) | 38.1 |
| 11' (CH) | 106.5 |
| 12' (C) | 152.9 |
| 13' (C) | 135 |
| 14' (CH) | 124.7 |
| 15' (CH) | 25.5 |
| 16' (CH3) | 23.2 |
| 17' (CH3) | 23.2 |
| 18' (CH3) | 32.6 |
| 19' (CH3) | 22.6 |
| 20' (CH3) | 20.4 |
| 7a (CH2) | 69.9 |
| 7b (CH2) | 66.7 |
| 7c (CH2) | 71 |
| 7d (CH2) | 31.7 |
| 7e (CH2) | 19.2 |
| 7f (CH3) | 13.9 |
| 12a (C) | 169.7 |
| 12b (CH3) | 21 |
