Spektraris NMR
Segetalic acid
Common Name: Segetalic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H46O5/c1-24(2)13-14-29(23(32)33)18(15-24)17-7-8-19-25(3)11-10-21(30)28(6,34)20(25)9-12-26(19,4)27(17,5)16-22(29)31/h7,18-22,30-31,34H,8-16H2,1-6H3,(H,32,33)/t18-,19+,20+,21-,22+,25+,26+,27+,28-,29+/m0/s1
InChIKey: InChIKey=RKXJRRJVPGLACY-RZPFCHDPSA-N
Formula: C29H46O5
Molecular Weight: 474.67364
Exact Mass: 474.334525
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Jia, Z.H., Koike, K., Kudo, M., Li, H.Y., Nikaido, T. Phytochemistry (1998) 48, 529-36
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) | 38.8 |
| 2 (CH2) | 28.6 |
| 3 (CH) | 79.8 |
| 4 (C) | 75.3 |
| 5 (CH) | 56.5 |
| 6 (CH2) | 17.9 |
| 7 (CH2) | 33.1 |
| 8 (C) | 40.1 |
| 9 (CH) | 47.3 |
| 10 (C) | 38 |
| 11 (CH2) | 24 |
| 12 (CH) | 122.4 |
| 13 (C) | 145.2 |
| 14 (C) | 42.2 |
| 15 (CH2) | 36.2 |
| 16 (CH) | 74.7 |
| 17 (C) | 49 |
| 18 (CH) | 41.6 |
| 19 (CH2) | 47.3 |
| 20 (C) | 31.1 |
| 21 (CH2) | 36.1 |
| 22 (CH2) | 32.8 |
| 24 (CH3) | 15.4 |
| 25 (CH3) | 17.9 |
| 26 (CH3) | 17.6 |
| 27 (CH3) | 27.2 |
| 28 (C) | 180 |
| 29 (CH3) | 33.4 |
| 30 (CH3) | 24.7 |
