Spektraris NMR
3b,6a,16b-Trihydroxy-9,19-cyclolanost-24-oxo-25-ene, 3b,16b-Diglucopyranoside
Common Name: 3b,6a,16b-Trihydroxy-9,19-cyclolanost-24-oxo-25-ene, 3b,16b-Diglucopyranoside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C42H68O14/c1-19(2)21(45)9-8-20(3)28-23(53-36-33(51)31(49)29(47)24(16-43)54-36)15-40(7)26-14-22(46)35-38(4,5)27(56-37-34(52)32(50)30(48)25(17-44)55-37)10-11-42(35)18-41(26,42)13-12-39(28,40)6/h20,22-37,43-44,46-52H,1,8-18H2,2-7H3/t20-,22+,23+,24-,25-,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36-,37+,39-,40+,41+,42-/m1/s1
InChIKey: InChIKey=KSQMUXSCAWKGQO-UWTZBFDRSA-N
Formula: C42H68O14
Molecular Weight: 796.982548
Exact Mass: 796.460907
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Mamedova, R.P., Isaev, M.I. Chem Nat Compd (2004) 40, 303-57
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cycloartanes; 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) | 32.2 |
| 2 (CH2) | 29.9 |
| 3 (CH) | 88.9 |
| 4 (C) | 42.7 |
| 5 (CH) | 53.7 |
| 6 (CH) | 67.6 |
| 7 (CH2) | 38 |
| 8 (CH) | 46.6 |
| 9 (C) | 21.3 |
| 10 (C) | 29.4 |
| 11 (CH2) | 25.9 |
| 12 (CH2) | 32.4 |
| 13 (C) | 45.8 |
| 14 (C) | 46.6 |
| 15 (CH2) | 48.1 |
| 16 (CH) | 82.3 |
| 17 (CH) | 56.8 |
| 18 (CH3) | 18.7 |
| 19 (CH2) | 30 |
| 20 (CH) | 29.9 |
| 21 (CH3) | 17.5 |
| 22 (CH2) | 31.8 |
| 23 (CH2) | 35.5 |
| 24 (C) | 203 |
| 25 (C) | 145 |
| 26 (CH2) | 124.6 |
| 27 (CH3) | 17.6 |
| 28 (CH3) | 28.6 |
| 29 (CH3) | 19.9 |
| 30 (CH3) | 16.4 |
| 1' (CH) | 106.7 |
| 2' (CH) | 75.6 |
| 3' (CH) | 78.3 |
| 4' (CH) | 71.6 |
| 5' (CH) | 77.9 |
| 6' (CH2) | 62.6 |
| 1'' (CH) | 106.6 |
| 2'' (CH) | 75.3 |
| 3'' (CH) | 78.2 |
| 4'' (CH) | 71.6 |
| 5'' (CH) | 77.8 |
| 6'' (CH2) | 62.6 |
