Spektraris NMR
3b-Hydroxyurs-12-en-28-oic acid-23-sodium sulfate
Common Name: 3b-Hydroxyurs-12-en-28-oic acid-23-sodium sulfate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H48O7S/c1-18-9-14-30(25(32)33)16-15-28(5)20(24(30)19(18)2)7-8-22-26(3)12-11-23(31)27(4,17-37-38(34,35)36)21(26)10-13-29(22,28)6/h7,18-19,21-24,31H,8-17H2,1-6H3,(H,32,33)(H,34,35,36)/t18-,19+,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
InChIKey: InChIKey=KWWNVEIEHRUKAV-PQWKYGPVSA-N
Formula: C30H48O7S1
Molecular Weight: 552.765152
Exact Mass: 552.312075
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Inada A., Yamada M., Murata H., Kobayashi M., Toya H., Kato Y., Nakanishi T. Chem Pharm Bull (1988) 36, 4269
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) | 38.8 |
| 2 (CH2) | 27 |
| 3 (CH) | 71.7 |
| 4 (C) | 42.5 |
| 5 (CH) | 47.7 |
| 6 (CH2) | 18.4 |
| 7 (CH2) | 33.2 |
| 8 (C) | 40 |
| 9 (CH) | 47.9 |
| 10 (C) | 37.1 |
| 11 (CH2) | 23.6 |
| 12 (CH) | 125.5 |
| 13 (C) | 139.4 |
| 14 (C) | 42.8 |
| 15 (CH2) | 28.6 |
| 16 (CH2) | 24.9 |
| 17 (C) | 48.1 |
| 18 (CH) | 53.6 |
| 19 (CH) | 39.5 |
| 20 (CH) | 39.5 |
| 21 (CH2) | 31.1 |
| 22 (CH2) | 37.5 |
| 23 (CH2) | 70.2 |
| 24 (CH3) | 12.9 |
| 25 (CH3) | 16.2 |
| 26 (CH3) | 17.5 |
| 27 (CH3) | 23.9 |
| 28 (C) | 179.9 |
| 29 (CH3) | 17.5 |
| 30 (CH3) | 21.4 |
