Spektraris NMR
3beta-Methoxy-16alpha-hydroxyurs-12,19(29)-diene-27,28-dioic acid
Common Name: 3beta-Methoxy-16alpha-hydroxyurs-12,19(29)-diene-27,28-dioic acid
Synonyms: 3beta-Methoxy-16alpha-hydroxyurs-12,19(29)-diene-27,28-dioic acid
CAS Registry Number:
InChI: InChI=1S/C31H46O6/c1-17-10-15-30(25(33)34)22(32)16-31(26(35)36)19(24(30)18(17)2)8-9-21-28(5)13-12-23(37-7)27(3,4)20(28)11-14-29(21,31)6/h8,17,20-24,32H,2,9-16H2,1,3-7H3,(H,33,34)(H,35,36)/t17-,20+,21-,22-,23+,24+,28+,29-,30+,31-/m1/s1
InChIKey: InChIKey=BFRWCGMJUIFXKV-OANLQTQESA-N
Formula: C31H46O6
Molecular Weight: 514.694517
Exact Mass: 514.329439
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Aquino, R., DeTommasi, N., DeSimone, F., Pizza, C. Phytochemistry (1997) 45, 1035-40
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) | 40.3 |
| 2 (CH2) | 26.7 |
| 3 (CH) | 90.9 |
| 4 (C) | 39 |
| 5 (CH) | 56.7 |
| 6 (CH2) | 19 |
| 7 (CH2) | 31.5 |
| 8 (C) | 39.9 |
| 9 (CH) | 47.8 |
| 10 (C) | 38.2 |
| 11 (CH2) | 23.7 |
| 12 (CH) | 129 |
| 13 (C) | 135.3 |
| 14 (C) | 58 |
| 15 (CH2) | 36.9 |
| 16 (CH) | 78.8 |
| 17 (C) | 48.8 |
| 18 (CH) | 50 |
| 19 (C) | 153.3 |
| 20 (CH) | 37.8 |
| 21 (CH2) | 32.5 |
| 22 (CH2) | 37.9 |
| 23 (CH3) | 28.9 |
| 24 (CH3) | 16.8 |
| 25 (CH3) | 16.8 |
| 26 (CH3) | 18.1 |
| 27 (C) | 179.5 |
| 28 (C) | 181.7 |
| 29 (CH2) | 107.6 |
| 30 (CH3) | 21.4 |
| 3a (CH3) | 55.6 |
