Spektraris NMR
Methyl (4aS,4bS,6aS,7S,8R,9R,10S,10aS,10bR,12aS)-4a,9,10-trihydroxy-8-(1-hydroxyethyl)-8-(hydroxymethyl)-7-(3-methoxy-3-oxopropyl)-3,6a,10b,12a-tetramethyl-4,4a,5,6,6a,7,8,9,10,10a,10b,11,12,12a-tetra decahydro-4b(1H)-chrysenecarboxylate
Common Name: Methyl (4aS,4bS,6aS,7S,8R,9R,10S,10aS,10bR,12aS)-4a,9,10-trihydroxy-8-(1-hydroxyethyl)-8-(hydroxymethyl)-7-(3-methoxy-3-oxopropyl)-3,6a,10b,12a-tetramethyl-4,4a,5,6,6a,7,8,9,10,10a,10b,11,12,12a-tetra decahydro-4b(1H)-chrysenecarboxylate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H50O9/c1-18-10-11-26(3)12-14-28(5)23-22(35)24(36)29(17-32,19(2)33)20(8-9-21(34)39-6)27(23,4)13-15-30(28,25(37)40-7)31(26,38)16-18/h10,19-20,22-24,32-33,35-36,38H,8-9,11-17H2,1-7H3/t19?,20-,22-,23-,24-,26+,27-,28+,29+,30-,31-/m0/s1
InChIKey: InChIKey=RBKYLTMXHKKOOD-RAAGMIFASA-N
Formula: C31H50O9
Molecular Weight: 566.724495
Exact Mass: 566.345483
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - González-Cortazar, M., Tortoriello, J., Alvarez, L. Planta Med (2005) 71, 711-6
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Friedelanes; 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) | 33.06 |
| 2 (CH2) | 17.84 |
| 3 (C) | 174.92 |
| 4 (CH) | 82.6 |
| 5 (C) | 46.97 |
| 6 (CH) | 73.75 |
| 7 (CH) | 69.3 |
| 8 (CH) | 45.75 |
| 9 (C) | 36.67 |
| 10 (CH) | 54.7 |
| 11 (CH2) | 39.03 |
| 12 (CH2) | 22.77 |
| 13 (C) | 57.13 |
| 14 (C) | 42.79 |
| 15 (CH2) | 29.75 |
| 16 (CH2) | 32 |
| 17 (C) | 35.93 |
| 18 (C) | 76.42 |
| 19 (CH2) | 38.8 |
| 20 (C) | 131.48 |
| 21 (CH) | 117.55 |
| 22 (CH2) | 37.86 |
| 23 (CH3) | 17.38 |
| 24 (CH2) | 89.54 |
| 25 (CH3) | 19.54 |
| 26 (CH3) | 21.04 |
| 27 (C) | 175.12 |
| 28 (CH3) | 26.25 |
| 30 (CH3) | 22.51 |
| 3a (CH3) | 50.19 |
| 27a (CH3) | 48.99 |
