Spektraris NMR
3-Oxo-sulfurenic acid
Common Name: 3-Oxo-sulfurenic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H48O4/c1-18(2)19(3)9-10-20(27(34)35)23-17-26(33)31(8)22-11-12-24-28(4,5)25(32)14-15-29(24,6)21(22)13-16-30(23,31)7/h18,20,23-24,26,33H,3,9-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24+,26+,29-,30-,31-/m1/s1
InChIKey: InChIKey=RRLWMWALKOEVJX-HOSBDSGNSA-N
Formula: C31H48O4
Molecular Weight: 484.711589
Exact Mass: 484.35526
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Leon, F., Quintana, J., Rivera, A., Estevez, F., Bermejo, J. J Nat Prod (2004) 67, 2008-11
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lanostanes; 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) | 35.3 |
| 2 (CH2) | 33.8 |
| 3 (C) | 215.4 |
| 4 (C) | 46.4 |
| 5 (CH) | 50.3 |
| 6 (CH2) | 18.9 |
| 7 (CH2) | 26.5 |
| 8 (C) | 132.6 |
| 9 (C) | 134 |
| 10 (C) | 36.3 |
| 11 (CH2) | 20.3 |
| 12 (CH2) | 29.2 |
| 13 (C) | 44.6 |
| 14 (C) | 51.3 |
| 15 (CH) | 71.4 |
| 16 (CH2) | 38.4 |
| 17 (CH) | 45.8 |
| 18 (CH3) | 16 |
| 19 (CH3) | 17.7 |
| 20 (CH) | 48.2 |
| 21 (C) | 177.9 |
| 22 (CH2) | 30.9 |
| 23 (CH2) | 31.8 |
| 24 (C) | 154.9 |
| 25 (CH) | 33.3 |
| 26 (CH3) | 20.9 |
| 27 (CH3) | 21.1 |
| 28 (CH3) | 25.5 |
| 29 (CH3) | 20.4 |
| 30 (CH3) | 17.2 |
| 24a (CH2) | 106.2 |
