Spektraris NMR
Ajugadecumbenins B
Common Name: Ajugadecumbenins B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C27H38O8/c1-6-16(2)24(31)35-20(19-11-23(30)32-13-19)12-25(5)17(3)10-22(29)27(15-33-18(4)28)21(25)8-7-9-26(27)14-34-26/h6,11,17,20-22,29H,7-10,12-15H2,1-5H3/b16-6+/t17-,20+,21-,22+,25+,26+,27+/m1/s1
InChIKey: InChIKey=SCADEYICDOGWSG-YUMWEXGASA-N
Formula: C27H38O8
Molecular Weight: 490.586857
Exact Mass: 490.256668
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 (CH2) | 21.3 |
| 2 (CH2) | 25 |
| 3 (CH2) | 31.9 |
| 4 (C) | 66.9 |
| 5 (C) | 45.4 |
| 6 (CH) | 72.9 |
| 7 (CH2) | 33.8 |
| 8 (CH) | 35.3 |
| 9 (C) | 39.6 |
| 10 (CH) | 47.9 |
| 11 (CH2) | 40.8 |
| 12 (CH) | 66.3 |
| 13 (C) | 168.1 |
| 14 (CH) | 116.1 |
| 15 (C) | 171.7 |
| 16 (CH2) | 70.4 |
| 17 (CH3) | 15.5 |
| 18 (CH2) | 48.4 |
| 19 (CH2) | 61.8 |
| 20 (CH3) | 17.3 |
| 12a (C) | 168.2 |
| 12b (C) | 128.5 |
| 12c (CH) | 138 |
| 12d (CH3) | 12 |
| 12e (CH3) | 14.5 |
| 19a (C) | 171 |
| 19b (CH3) | 21.1 |
