Spektraris NMR
Alkannin (S)-a-methylbutyrate
Common Name: Alkannin (S)-a-methylbutyrate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C21H24O6/c1-5-12(4)21(26)27-17(9-6-11(2)3)13-10-16(24)18-14(22)7-8-15(23)19(18)20(13)25/h6-8,10,12,17,22-23H,5,9H2,1-4H3/t12-,17-/m0/s1
InChIKey: InChIKey=ODQATBANLZCROD-SJCJKPOMSA-N
Formula: C21H24O6
Molecular Weight: 372.412461
Exact Mass: 372.157289
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Shen, C.C., Syu, W.J., Li, S.Y., Lin, C.H., Lee, G.H., Sun, C.M. J Nat Prod (2002) 65, 1857-62
Species:
Notes: Family : Aromatics, Type : Naphthalenes, Group : Naphthazarins; 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 (C) | 176.8 |
| 2 (C) | 148.6 |
| 3 (CH) | 131.4 |
| 4 (C) | 178.3 |
| 5 (C) | 166.9 |
| 6 (CH) | 132.8 |
| 7 (CH) | 132.7 |
| 8 (C) | 167.4 |
| 9 (C) | 111.8 |
| 10 (C) | 111.6 |
| 1' (CH) | 69 |
| 2' (CH2) | 33 |
| 3' (CH) | 117.8 |
| 4' (C) | 136 |
| 5' (CH3) | 25.7 |
| 6' (CH3) | 17.9 |
| 1'' (C) | 175.4 |
| 2'' (CH) | 41.2 |
| 3'' (CH2) | 26.6 |
| 4'' (CH3) | 11.6 |
| 5'' (CH3) | 16.6 |
