Spektraris NMR
2alpha,3beta,19-Trihydroxy-24-butoxyurs-12-ene-28-oic acid
Common Name: 2alpha,3beta,19-Trihydroxy-24-butoxyurs-12-ene-28-oic acid
Synonyms: 2alpha,3beta,19-Trihydroxy-24-butoxyurs-12-ene-28-oic acid
CAS Registry Number:
InChI: InChI=1S/C34H56O6/c1-8-9-18-40-20-30(4)24-13-14-32(6)25(29(24,3)19-23(35)27(30)36)11-10-22-26-33(7,39)21(2)12-15-34(26,28(37)38)17-16-31(22,32)5/h10,21,23-27,35-36,39H,8-9,11-20H2,1-7H3,(H,37,38)/t21-,23-,24-,25-,26-,27+,29+,30-,31-,32-,33-,34+/m1/s1
InChIKey: InChIKey=BWVOLPPWCXJFRL-DVTDOTOVSA-N
Formula: C34H56O6
Molecular Weight: 560.806132
Exact Mass: 560.40769
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Wang, B.G., Jia, Z.J. Phytochemistry (1998) 49, 185-8
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 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) | 47.9 |
| 2 (CH) | 68.7 |
| 3 (CH) | 85.8 |
| 4 (C) | 44 |
| 5 (CH) | 56.6 |
| 6 (CH2) | 19.4 |
| 7 (CH2) | 33.9 |
| 8 (C) | 40.4 |
| 9 (CH) | 47.8 |
| 10 (C) | 38.3 |
| 11 (CH2) | 24.4 |
| 12 (CH) | 127.9 |
| 13 (C) | 140.4 |
| 14 (C) | 42.1 |
| 15 (CH2) | 29.3 |
| 16 (CH2) | 27 |
| 17 (C) | 48.3 |
| 18 (CH) | 54.6 |
| 19 (C) | 72.7 |
| 20 (CH) | 42.4 |
| 21 (CH2) | 26.4 |
| 22 (CH2) | 38.5 |
| 23 (CH3) | 24.2 |
| 24 (CH2) | 71.9 |
| 25 (CH3) | 17.3 |
| 26 (CH3) | 17.1 |
| 27 (CH3) | 24.7 |
| 28 (C) | 180.7 |
| 29 (CH3) | 27.1 |
| 30 (CH3) | 16.8 |
| 24a (CH2) | 65.7 |
| 24b (CH2) | 30.8 |
| 24c (CH2) | 19.4 |
| 24d (CH3) | 13.8 |
