Spektraris NMR
Pyrocincholic acid 3β-O-β-D-fucopyranoside
Common Name: Pyrocincholic acid 3β-O-β-D-fucopyranoside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H56O7/c1-19-26(36)27(37)28(38)29(41-19)42-25-12-14-34(7)23(32(25,4)5)11-13-33(6)21-10-15-35(30(39)40)17-16-31(2,3)18-22(35)20(21)8-9-24(33)34/h19,22-29,36-38H,8-18H2,1-7H3,(H,39,40)/t19-,22+,23+,24+,25+,26+,27+,28-,29+,33+,34+,35-/m1/s1
InChIKey: InChIKey=OFFCNBAVUQWPCF-WLFUYLSFSA-N
Formula: C35H56O7
Molecular Weight: 588.816273
Exact Mass: 588.402604
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Fang, S.Y., He, Z.S., Fan, G.J. J Nat Prod (1996) 59, 304-7
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) | 38.5 |
| 2 (CH2) | 26.8 |
| 3 (CH) | 88.9 |
| 4 (C) | 39.6 |
| 5 (CH) | 55.8 |
| 6 (CH2) | 18.7 |
| 7 (CH2) | 39.6 |
| 8 (C) | 37.9 |
| 9 (CH) | 56.5 |
| 10 (C) | 37.2 |
| 11 (CH2) | 18.1 |
| 12 (CH2) | 32.2 |
| 13 (C) | 130.7 |
| 14 (C) | 136.9 |
| 15 (CH2) | 21.2 |
| 16 (CH2) | 24.1 |
| 17 (C) | 45.2 |
| 18 (CH) | 39.8 |
| 19 (CH2) | 41.7 |
| 20 (C) | 30.8 |
| 21 (CH2) | 34.6 |
| 22 (CH2) | 31.7 |
| 23 (CH3) | 28.2 |
| 24 (CH3) | 16.6 |
| 25 (CH3) | 16.6 |
| 26 (CH3) | 20.8 |
| 28 (C) | 180.2 |
| 29 (CH3) | 32.5 |
| 30 (CH3) | 25.1 |
| 1' (CH) | 107.3 |
| 2' (CH) | 72.5 |
| 3' (CH) | 75.5 |
| 4' (CH) | 72.8 |
| 5' (CH) | 71.2 |
| 6' (CH3) | 17.5 |
