Spektraris NMR
Cincholic acid 3β-O-β-D-fucopyranoside
Common Name: Cincholic acid 3β-O-β-D-fucopyranoside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H56O9/c1-19-25(37)26(38)27(39)28(44-19)45-24-11-12-33(6)22(32(24,4)5)10-13-34(7)23(33)9-8-20-21-18-31(2,3)14-15-35(21,29(40)41)16-17-36(20,34)30(42)43/h8,19,21-28,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t19-,21+,22+,23-,24+,25+,26+,27-,28+,33+,34-,35+,36-/m1/s1
InChIKey: InChIKey=SBEFEKWSETYQKS-TZNBXMRGSA-N
Formula: C36H56O9
Molecular Weight: 632.825819
Exact Mass: 632.392433
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) | 39.3 |
| 2 (CH2) | 25.2 |
| 3 (CH) | 88.2 |
| 4 (C) | 39.7 |
| 5 (CH) | 55.7 |
| 6 (CH2) | 18.4 |
| 7 (CH2) | 37.2 |
| 8 (C) | 39.3 |
| 9 (CH) | 47.3 |
| 10 (C) | 36.9 |
| 11 (CH2) | 23.3 |
| 12 (CH) | 125.8 |
| 13 (C) | 138 |
| 14 (C) | 56.4 |
| 15 (CH2) | 26.6 |
| 16 (CH2) | 24.8 |
| 17 (C) | 47.6 |
| 18 (CH) | 44.1 |
| 19 (CH2) | 43.9 |
| 20 (C) | 30.8 |
| 21 (CH2) | 33.9 |
| 22 (CH2) | 32.7 |
| 23 (CH3) | 27.9 |
| 24 (CH3) | 16.9 |
| 25 (CH3) | 16.4 |
| 26 (CH3) | 18.6 |
| 27 (C) | 178.4 |
| 28 (C) | 180.1 |
| 29 (CH3) | 33 |
| 30 (CH3) | 23.6 |
| 1' (CH) | 107 |
| 2' (CH) | 72.6 |
| 3' (CH) | 75.3 |
| 4' (CH) | 72.5 |
| 5' (CH) | 71 |
| 6' (CH3) | 17.3 |
