Spektraris NMR
6-O-Deacetylajugamarin
Common Name: 6-O-Deacetylajugamarin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C27H38O9/c1-6-15(2)24(32)36-20-7-8-26(13-35-26)27(14-34-17(4)28)21(30)9-16(3)25(5,23(20)27)11-19(29)18-10-22(31)33-12-18/h6,10,16,19-21,23,29-30H,7-9,11-14H2,1-5H3/b15-6+/t16-,19+,20-,21+,23-,25+,26+,27-/m1/s1
InChIKey: InChIKey=BPMCHJRJBOHQAU-YWFRBXFRSA-N
Formula: C27H38O9
Molecular Weight: 506.586262
Exact Mass: 506.251583
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Huang, X.C., Qin, S., Guo, Y.W., Krohn, K. Helv Chim Acta (2008) 91, 628-34
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Clerodanes; 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 (CH) | 71.3 |
| 2 (CH2) | 32 |
| 3 (CH2) | 30.1 |
| 4 (C) | 66.2 |
| 5 (C) | 46.1 |
| 6 (CH) | 73 |
| 7 (CH2) | 33.8 |
| 8 (CH) | 34.9 |
| 9 (C) | 39.6 |
| 10 (CH) | 50.2 |
| 11 (CH2) | 43.1 |
| 12 (CH) | 65.8 |
| 13 (C) | 170.5 |
| 14 (CH) | 114.5 |
| 15 (C) | 173.7 |
| 16 (CH2) | 70.9 |
| 17 (CH3) | 15.5 |
| 18 (CH2) | 49.6 |
| 19 (CH2) | 62.3 |
| 20 (CH3) | 17.7 |
| 1a (C) | 166.1 |
| 1b (C) | 129.1 |
| 1c (CH) | 138.6 |
| 1d (CH3) | 12.7 |
| 12a (CH3) | 14.5 |
| 19a (C) | 170.9 |
| 19b (CH3) | 21.1 |
