Spektraris NMR
Fmtoic acid
Common Name: Fmtoic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H60O4/c1-25-9-13-29-35(2,3)17-7-18-36(29,4)28(25)12-10-26-15-21-39(22-16-26)27-11-14-30-37(5)19-8-20-38(6,34(43)44)31(37)23-32(41)40(30,24-27)33(39)42/h15,27-32,41H,1,7-14,16-24H2,2-6H3,(H,43,44)/t27-,28?,29?,30+,31+,32+,36+,37+,38-,39?,40-/m1/s1
InChIKey: InChIKey=BYZNBEVZWXOYJE-GPMMZJNNSA-N
Formula: C40H60O4
Molecular Weight: 604.903501
Exact Mass: 604.44916
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Takahashi, J.A., Boaventura, M.A.D., Bayma, J.D., Oliveira, A.B. Phytochemistry (1995) 40, 607-9
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Kauranes; 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) | 39.7 |
| 2 (CH2) | 19.1 |
| 3 (CH2) | 38.2 |
| 4 (C) | 43.3 |
| 5 (CH) | 52.8 |
| 6 (CH2) | 26.5 |
| 7 (CH) | 75 |
| 8 (C) | 53.6 |
| 9 (CH) | 51.5 |
| 10 (C) | 39.9 |
| 11 (CH2) | 18.7 |
| 12 (CH2) | 34.7 |
| 13 (CH) | 36.9 |
| 14 (CH2) | 32.5 |
| 15 (C) | 228.3 |
| 16 (C) | 50.6 |
| 17 (CH2) | 24.7 |
| 18 (CH3) | 28.7 |
| 19 (C) | 180.2 |
| 20 (CH3) | 15.2 |
| 1' (CH2) | 39.2 |
| 2' (CH2) | 19 |
| 3' (CH2) | 42.2 |
| 4' (C) | 33.4 |
| 5' (CH) | 55.7 |
| 6' (CH2) | 24.2 |
| 7' (CH2) | 37.7 |
| 8' (C) | 146.9 |
| 9' (CH) | 55.9 |
| 10' (C) | 39.1 |
| 11' (CH2) | 19.2 |
| 12' (CH2) | 35.3 |
| 13' (C) | 138.8 |
| 14' (CH) | 121.8 |
| 15' (CH2) | 27.6 |
| 16' (CH2) | 20 |
| 17' (CH2) | 106 |
| 18' (CH3) | 33.5 |
| 19' (CH3) | 21.4 |
| 20' (CH3) | 14.4 |
