Spektraris NMR
Pfaffic acid
Common Name: Pfaffic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H46O3/c1-25(2)20-10-13-28(5)21(27(20,4)12-11-23(25)31)9-8-18-19-16-26(3)14-15-30(19,24(32)33-7)22(26)17-29(18,28)6/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22?,23-,26+,27-,28+,29+,30+/m0/s1
InChIKey: InChIKey=DHFSVZMREZDZCW-ZRPLTTDKSA-N
Formula: C30H46O3
Molecular Weight: 454.685566
Exact Mass: 454.344695
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Takemoto T., Nishimoto N., Nakai S., Takagi N., Hayashi S., Odashima S., Wada Y. Tetrahedron Lett (1983) 24, 1057
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 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) | 39.1 |
| 2 (CH2) | 28.2 |
| 3 (CH) | 78.2 |
| 4 (C) | 39.5 |
| 5 (CH) | 56 |
| 6 (CH2) | 18.9 |
| 7 (CH2) | 33.5 |
| 8 (C) | 40.1 |
| 9 (CH) | 47.8 |
| 10 (C) | 37.5 |
| 11 (CH2) | 23.5 |
| 12 (CH) | 120.6 |
| 13 (C) | 145 |
| 14 (C) | 40.7 |
| 15 (CH2) | 28.9 |
| 16 (CH) | 52 |
| 17 (C) | 56.2 |
| 18 (CH) | 52.1 |
| 19 (CH2) | 41.3 |
| 20 (C) | 44.5 |
| 21 (CH2) | 39.1 |
| 22 (CH2) | 32.3 |
| 23 (CH3) | 30.1 |
| 24 (CH3) | 16.4 |
| 25 (CH3) | 15.5 |
| 26 (CH3) | 16.7 |
| 27 (CH3) | 28.8 |
| 28 (C) | 175.3 |
| 29 (CH3) | 18.6 |
| 28a (CH3) | 51.1 |
