Spektraris NMR
Echinosystic acid-3-O-sulphate
Common Name: Echinosystic acid-3-O-sulphate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H48O7S/c1-25(2)14-15-30(24(32)33)19(16-25)18-8-9-21-27(5)12-11-23(37-38(34,35)36)26(3,4)20(27)10-13-28(21,6)29(18,7)17-22(30)31/h8,19-23,31H,9-17H2,1-7H3,(H,32,33)(H,34,35,36)/p-1/t19-,20-,21+,22+,23-,27-,28+,29+,30+/m0/s1
InChIKey: InChIKey=PEYMPFXFOUIQGT-VUYAZHOMSA-M
Formula: C30H48O7S1
Molecular Weight: 552.765152
Exact Mass: 552.312075
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Akal E., Takeda T., Kobayashi Y., Ogihara Y. Chem Pharm Bull (1985) 33, 3715
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 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) | 38.7 |
| 2 (CH2) | 24.9 |
| 3 (CH) | 85.7 |
| 4 (C) | 38.7 |
| 5 (CH) | 56.1 |
| 6 (CH2) | 18.7 |
| 7 (CH2) | 33.3 |
| 8 (C) | 39.8 |
| 9 (CH) | 47.1 |
| 10 (C) | 37.1 |
| 11 (CH2) | 23.8 |
| 12 (CH) | 122.5 |
| 13 (C) | 145 |
| 14 (C) | 42.1 |
| 15 (CH2) | 36.1 |
| 16 (CH) | 74.7 |
| 17 (C) | 48.9 |
| 18 (CH) | 41.4 |
| 19 (CH2) | 47.1 |
| 20 (C) | 31 |
| 21 (CH2) | 36.1 |
| 22 (CH2) | 32.6 |
| 23 (CH3) | 28.6 |
| 24 (CH3) | 17 |
| 25 (CH3) | 15.5 |
| 26 (CH3) | 17.4 |
| 27 (CH3) | 27.3 |
| 28 (C) | 180.1 |
| 29 (CH3) | 33.3 |
| 30 (CH3) | 24.9 |
