Spektraris NMR
3beta-Acetoxyurs-9(11),12-diene-2alpha,20beta-diol
Common Name: 3beta-Acetoxyurs-9(11),12-diene-2alpha,20beta-diol
Synonyms: 3beta-Acetoxyurs-9(11),12-diene-2alpha,20beta-diol
CAS Registry Number:
InChI: InChI=1S/C32H50O4/c1-19-25-21-10-11-24-29(6)18-22(34)26(36-20(2)33)27(3,4)23(29)12-13-31(24,8)30(21,7)16-14-28(25,5)15-17-32(19,9)35/h10-11,19,22-23,25-26,34-35H,12-18H2,1-9H3/t19-,22-,23+,25+,26+,28+,29+,30-,31-,32+/m1/s1
InChIKey: InChIKey=KWEUMHZBJOUIDF-PMIIATRGSA-N
Formula: C32H50O4
Molecular Weight: 498.738206
Exact Mass: 498.37091
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Topcu, G., Turkmen, Z., Ulubelen, A., Schilling, J.K., Kingston, D.G.I. J Nat Prod (2004) 67, 118-21
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) | 44.2 |
| 2 (CH) | 73.2 |
| 3 (CH) | 79.3 |
| 4 (C) | 37.9 |
| 5 (CH) | 46.1 |
| 6 (CH2) | 18.7 |
| 7 (CH2) | 31.7 |
| 8 (C) | 41.6 |
| 9 (C) | 151.3 |
| 10 (C) | 42.6 |
| 11 (CH) | 120.2 |
| 12 (CH) | 122.1 |
| 13 (C) | 148.3 |
| 14 (C) | 43.7 |
| 15 (CH2) | 27.6 |
| 16 (CH2) | 26.5 |
| 17 (C) | 32.6 |
| 18 (CH) | 52.1 |
| 19 (CH) | 40.4 |
| 20 (C) | 71.2 |
| 21 (CH2) | 36 |
| 22 (CH2) | 35.4 |
| 23 (CH3) | 28.3 |
| 24 (CH3) | 17.1 |
| 25 (CH3) | 18.7 |
| 26 (CH3) | 17.9 |
| 27 (CH3) | 24.4 |
| 28 (CH3) | 28.5 |
| 29 (CH3) | 12.8 |
| 30 (CH3) | 31 |
| 3a (C) | 169.8 |
| 3b (CH3) | 21.2 |
