Spektraris NMR
Methyl (3β,19α)-3,23,24-triacetoxy-19-hydroxyolean-12-en-28-oate
Common Name: Methyl (3β,19α)-3,23,24-triacetoxy-19-hydroxyolean-12-en-28-oate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H56O9/c1-22(38)44-20-37(21-45-23(2)39)27-12-15-35(8)26(33(27,6)14-13-28(37)46-24(3)40)11-10-25-29-30(41)32(4,5)16-18-36(29,31(42)43-9)19-17-34(25,35)7/h10,26-30,41H,11-21H2,1-9H3/t26-,27-,28+,29-,30+,33-,34-,35-,36+/m1/s1
InChIKey: InChIKey=AUMCXKMAZWGNEN-KGWFECLTSA-N
Formula: C37H56O9
Molecular Weight: 644.836555
Exact Mass: 644.392433
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Brochini, C.B., Martins, D., Roque, N.F., Bolzani, V.D. Phytochemistry (1994) 36, 1293-5
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) | 32.8 |
| 2 (CH2) | 22.1 |
| 3 (CH) | 70.1 |
| 4 (C) | 42.8 |
| 5 (CH) | 48 |
| 6 (CH2) | 19.2 |
| 7 (CH2) | 32.3 |
| 8 (C) | 39.3 |
| 9 (CH) | 47.7 |
| 10 (C) | 36.7 |
| 11 (CH2) | 23.6 |
| 12 (CH) | 124.6 |
| 13 (C) | 142.6 |
| 14 (C) | 41 |
| 15 (CH2) | 27.8 |
| 16 (CH2) | 27.8 |
| 17 (C) | 45.2 |
| 18 (CH) | 43.6 |
| 19 (CH) | 81.5 |
| 20 (C) | 34.5 |
| 21 (CH2) | 27.4 |
| 22 (CH2) | 32.3 |
| 23 (CH2) | 67 |
| 24 (CH2) | 64 |
| 25 (CH3) | 14.8 |
| 26 (CH3) | 16.6 |
| 27 (CH3) | 24.3 |
| 28 (C) | 178.3 |
| 29 (CH3) | 24.8 |
| 30 (CH3) | 27.8 |
| 3a (C) | 169.9 |
| 3b (CH3) | 21.1 |
| 23a (C) | 170.6 |
| 23b (CH3) | 20.7 |
| 24a (C) | 170.7 |
| 24b (CH3) | 20.8 |
| 28a (CH3) | 51.6 |
