Spektraris NMR
3,4-Secours-4(23),20(30)-diene-3-oic acid
Common Name: 3,4-Secours-4(23),20(30)-diene-3-oic acid
Synonyms: 3,4-Secours-4(23),20(30)-diene-3-oic acid
CAS Registry Number:
InChI: InChI=1S/C30H48O2/c1-19(2)22-12-16-30(8)24(28(22,6)15-13-25(31)32)10-9-23-26-21(4)20(3)11-14-27(26,5)17-18-29(23,30)7/h21-24,26H,1,3,9-18H2,2,4-8H3,(H,31,32)/t21-,22-,23+,24+,26-,27+,28-,29+,30+/m0/s1
InChIKey: InChIKey=KAKDSTYYULDNHW-MHISZOMXSA-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 : Ursanes; 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) | 29.4 |
| 3 (C) | 176.5 |
| 4 (C) | 148.1 |
| 5 (CH) | 50.2 |
| 6 (CH2) | 24.9 |
| 7 (CH2) | 32.8 |
| 8 (C) | 40.7 |
| 9 (CH) | 39.5 |
| 10 (C) | 39.5 |
| 11 (CH2) | 22.2 |
| 12 (CH2) | 26.3 |
| 13 (CH) | 40.8 |
| 14 (C) | 42.6 |
| 15 (CH2) | 26.9 |
| 16 (CH2) | 38.4 |
| 17 (C) | 34.7 |
| 18 (CH) | 48.7 |
| 19 (CH) | 39.5 |
| 20 (C) | 154.8 |
| 21 (CH2) | 25.9 |
| 22 (CH2) | 39 |
| 23 (CH2) | 113.7 |
| 24 (CH3) | 23.6 |
| 25 (CH3) | 20.6 |
| 26 (CH3) | 16.1 |
| 27 (CH3) | 14.8 |
| 28 (CH3) | 19.8 |
| 29 (CH3) | 25.5 |
| 30 (CH2) | 107.5 |
