Spektraris NMR
Gaertneric acid
Common Name: Gaertneric acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C25H26O13/c26-8-15-18(29)19(30)20(31)24(36-15)37-23-16-12(14(9-35-23)21(32)33)5-6-25(16)7-13(22(34)38-25)17(28)10-1-3-11(27)4-2-10/h1-7,9,12,15-20,23-24,26-31H,8H2,(H,32,33)/t12-,15-,16-,17?,18-,19+,20-,23+,24+,25-/m1/s1
InChIKey: InChIKey=FTQHRAAKMDKGHW-MBUTXFEESA-N
Formula: C25H26O13
Molecular Weight: 534.467121
Exact Mass: 534.137341
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Cimanga, K., Hermans, N., Apers, S., Van Miert, S., Van den Heuvel, H., Claeys, M., Pieters, L., Vlietinck, A. J Nat Prod (2003) 66, 97-102
Species:
Notes: Family : Terpenoids, Type : Monoterpenoids, Group : Iridoids; 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) | 94.04 |
| 3 (CH) | 148.13 |
| 4 (C) | 116.29 |
| 5 (CH) | 51.25 |
| 6 (CH) | 143.4 |
| 7 (CH) | 128.66 |
| 8 (C) | 98.74 |
| 9 (CH) | 41.82 |
| 10 (CH) | 151.09 |
| 11 (C) | 180.6 |
| 12 (C) | 137.43 |
| 13 (CH) | 69.94 |
| 14 (C) | 172.83 |
| 1' (CH) | 100.51 |
| 2' (CH) | 74.6 |
| 3' (CH) | 77.88 |
| 4' (CH) | 70.98 |
| 5' (CH) | 78.29 |
| 6' (CH2) | 62.23 |
| 13a (C) | 133.36 |
| 13b (CH) | 116.29 |
| 13c (CH) | 129.71 |
| 13d (C) | 158.55 |
| 13e (CH) | 129.71 |
| 13f (CH) | 116.29 |
