Spektraris NMR
3-deoxybetulonic acid
Common Name: 3-deoxybetulonic acid
Synonyms: 3-deoxybetulonic acid
CAS Registry Number:
InChI: InChI=1S/C30H48O2/c1-19(2)20-11-16-30(25(31)32)18-17-28(6)21(24(20)30)9-10-23-27(5)14-8-13-26(3,4)22(27)12-15-29(23,28)7/h20-24H,1,8-18H2,2-7H3,(H,31,32)/t20-,21+,22-,23+,24+,27-,28+,29+,30-/m0/s1
InChIKey: InChIKey=PTQVWLXNKDWNRD-INPVNEGFSA-N
Formula: C30H48O2
Molecular Weight: 440.702043
Exact Mass: 440.365431
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Prakash Chaturvedula V.S., Schilling J.K., Johnson R.K., Kingston D.G. J Nat Prod (2003) 66, 419-22
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 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) | 18.8 |
| 3 (CH2) | 42.2 |
| 4 (C) | 33.1 |
| 5 (CH) | 56.3 |
| 6 (CH2) | 18.7 |
| 7 (CH2) | 34.2 |
| 8 (C) | 40.8 |
| 9 (CH) | 50 |
| 10 (C) | 37.1 |
| 11 (CH2) | 21 |
| 12 (CH2) | 25.6 |
| 13 (CH) | 38.5 |
| 14 (C) | 42.5 |
| 15 (CH2) | 30.6 |
| 16 (CH2) | 32.1 |
| 17 (C) | 56.4 |
| 18 (CH) | 46.9 |
| 19 (CH) | 49.9 |
| 20 (C) | 150.4 |
| 21 (CH2) | 29.8 |
| 22 (CH2) | 37 |
| 23 (CH3) | 33.7 |
| 24 (CH3) | 21.5 |
| 25 (CH3) | 16 |
| 26 (CH3) | 16.1 |
| 27 (CH3) | 14.7 |
| 28 (C) | 179.5 |
| 29 (CH2) | 109 |
| 30 (CH3) | 19.5 |
