Spektraris NMR
3,4-Secooleana-4(23),13(18)-diene-3-oic acid
Common Name: 3,4-Secooleana-4(23),13(18)-diene-3-oic acid
Synonyms: 3,4-Secooleana-4(23),13(18)-diene-3-oic acid
CAS Registry Number:
InChI: InChI=1S/C30H48O2/c1-20(2)21-11-14-30(8)24(28(21,6)13-12-25(31)32)10-9-22-23-19-26(3,4)15-16-27(23,5)17-18-29(22,30)7/h21,24H,1,9-19H2,2-8H3,(H,31,32)/t21-,24+,27+,28-,29+,30+/m0/s1
InChIKey: InChIKey=UPKROLOLJKAWPU-NFNMRRJISA-N
Formula: C30H48O2
Molecular Weight: 440.702043
Exact Mass: 440.365431
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Kashiwada, Y., Sekiya, M., Yamazaki, K., Ikeshiro, Y., Fujioka, T., Yamagishi, T., Kitagawa, S., Takaishi, Y. J Nat Prod (2007) 70, 623-7
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) | 35.2 |
| 2 (CH2) | 29.5 |
| 3 (C) | 176.5 |
| 4 (C) | 148 |
| 5 (CH) | 50.2 |
| 6 (CH2) | 25 |
| 7 (CH2) | 33.5 |
| 8 (C) | 40.9 |
| 9 (CH) | 40.9 |
| 10 (C) | 39.8 |
| 11 (CH2) | 22.6 |
| 12 (CH2) | 25.3 |
| 13 (C) | 134.9 |
| 14 (C) | 45.3 |
| 15 (CH2) | 26.9 |
| 16 (CH2) | 36.8 |
| 17 (C) | 34.8 |
| 18 (C) | 133.4 |
| 19 (CH2) | 38.9 |
| 20 (C) | 33.5 |
| 21 (CH2) | 39.7 |
| 22 (CH2) | 35.6 |
| 23 (CH2) | 113.8 |
| 24 (CH3) | 24 |
| 25 (CH3) | 20.7 |
| 26 (CH3) | 18.2 |
| 27 (CH3) | 21.5 |
| 28 (CH3) | 23.7 |
| 29 (CH3) | 32.4 |
| 30 (CH3) | 24.3 |
