Spektraris NMR
Barrinic acid
Common Name: Barrinic acid
Synonyms: Barrinic acid
CAS Registry Number:
InChI: InChI=1S/C30H46O7/c1-25(2)11-13-30(24(36)37)14-12-27(4)16(20(30)22(25)33)7-8-18-26(3)15-17(31)21(32)29(6,23(34)35)19(26)9-10-28(18,27)5/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)/t17-,18-,19-,20-,21+,22+,26-,27-,28-,29+,30+/m1/s1
InChIKey: InChIKey=BBJQJXRZAZWPBL-SOTYDYGCSA-N
Formula: C30H46O7
Molecular Weight: 518.683186
Exact Mass: 518.324354
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Wang, B.G., Jia, Z.J. Phytochemistry (1998) 49, 185-8
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) | 47.3 |
| 2 (CH) | 68.4 |
| 3 (CH) | 80.8 |
| 4 (C) | 54.2 |
| 5 (CH) | 51.7 |
| 6 (CH2) | 20.9 |
| 7 (CH2) | 32.7 |
| 8 (C) | 39.7 |
| 9 (CH) | 48.2 |
| 10 (C) | 38.3 |
| 11 (CH2) | 23.7 |
| 12 (CH) | 122.7 |
| 13 (C) | 144.5 |
| 14 (C) | 41.7 |
| 15 (CH2) | 28.2 |
| 16 (CH2) | 23.8 |
| 17 (C) | 45.9 |
| 18 (CH) | 44.4 |
| 19 (CH) | 80.8 |
| 20 (C) | 35.3 |
| 21 (CH2) | 28.6 |
| 22 (CH2) | 33.3 |
| 23 (C) | 181.1 |
| 24 (CH3) | 13.3 |
| 25 (CH3) | 16.6 |
| 26 (CH3) | 17.5 |
| 27 (CH3) | 24.5 |
| 28 (C) | 180.6 |
| 29 (CH3) | 28.4 |
| 30 (CH3) | 24.5 |
