Spektraris NMR
Phyllaemblic acid methyl ester
Common Name: Phyllaemblic acid methyl ester
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C22H26O9/c1-12-11-29-21(10-15(12)30-19(25)13-6-4-3-5-7-13)20(26)22(27)16(23)8-14(18(24)28-2)9-17(22)31-21/h3-7,12,14-17,23,27H,8-11H2,1-2H3/t12-,14+,15+,16+,17-,21+,22-/m1/s1
InChIKey: InChIKey=WOAOYJSNCNMIET-OPYGUJPJSA-N
Formula: C22H26O9
Molecular Weight: 434.437294
Exact Mass: 434.157682
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Zhang, Y.J., Tanaka, T., Iwamoto, Y., Yang, C.R., Kouno, I. J Nat Prod (2000) 63, 1507-10
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Bisabolanes; 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) | 71.4 |
| 2 (CH2) | 33 |
| 3 (CH) | 31.8 |
| 4 (CH2) | 29.1 |
| 5 (CH) | 76.3 |
| 6 (C) | 75.6 |
| 7 (C) | 213.8 |
| 8 (C) | 100.5 |
| 9 (CH2) | 32.5 |
| 10 (CH) | 71.2 |
| 11 (CH) | 34.2 |
| 12 (CH2) | 63.5 |
| 13 (CH3) | 13.1 |
| 15 (C) | 177.7 |
| 10a (C) | 167.9 |
| 10b (C) | 132.1 |
| 10c (CH) | 130.8 |
| 10d (CH) | 129.4 |
| 10e (CH) | 134 |
| 10f (CH) | 129.4 |
| 10g (CH) | 130.8 |
| 15a (CH3) | 52.1 |
