Spektraris NMR
3-Oxotirucalla-7,24-dien-21-oic acid
Common Name: 3-Oxotirucalla-7,24-dien-21-oic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,20-22,24H,8,10,12-18H2,1-7H3,(H,32,33)/t20-,21-,22-,24-,28+,29-,30+/m0/s1
InChIKey: InChIKey=PYHNHGARAGBCRY-ZYHXIRFQSA-N
Formula: C30H46O3
Molecular Weight: 454.685566
Exact Mass: 454.344695
NMR Solvent: C+M
MHz:
Calibration:
NMR references: 13C - Ma, C., Nakamura, N., Hattori, M., Kakuda, H., Qiao, J., Yu, H. J Nat Prod (2000) 63, 238-42
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Tirucallanes; 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) | 38.7 |
| 2 (CH2) | 35.2 |
| 3 (C) | 217.5 |
| 4 (C) | 48.1 |
| 5 (CH) | 52.5 |
| 6 (CH2) | 24.6 |
| 7 (CH) | 118.1 |
| 8 (C) | 145.6 |
| 9 (CH) | 48.4 |
| 10 (C) | 35.1 |
| 11 (CH2) | 17.8 |
| 12 (CH2) | 30.3 |
| 13 (C) | 43.4 |
| 14 (C) | 51.1 |
| 15 (CH2) | 33.7 |
| 16 (CH2) | 27.4 |
| 17 (CH) | 49.9 |
| 18 (CH3) | 21.9 |
| 19 (CH3) | 12.9 |
| 20 (CH) | 47.6 |
| 21 (C) | 179.5 |
| 22 (CH2) | 32.6 |
| 23 (CH2) | 26.2 |
| 24 (CH) | 123.7 |
| 25 (C) | 132.1 |
| 26 (CH3) | 25.9 |
| 27 (CH3) | 17.9 |
| 28 (CH3) | 24.7 |
| 29 (CH3) | 21.8 |
| 30 (CH3) | 27.5 |
