Spektraris NMR
Orthosphenic acid
Common Name: Orthosphenic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H48O5/c1-18-29-8-7-19-26(4,20(29)15-22(31)30(18,34)35-17-29)12-14-28(6)21-16-25(3,23(32)33)10-9-24(21,2)11-13-27(19,28)5/h18-22,31,34H,7-17H2,1-6H3,(H,32,33)/t18-,19+,20+,21-,22-,24-,25-,26-,27-,28+,29+,30-/m1/s1
InChIKey: InChIKey=JPAXVSRGFJVPEU-XCIUXINDSA-N
Formula: C30H48O5
Molecular Weight: 488.700258
Exact Mass: 488.350175
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Duan, H., Takaishi, Y., Momota, H., Ohmoto, Y., Taki, T., Jia, Y., Li, D. Phytochemistry (2000) 53, 805-10
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Friedelanes; 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) | 28.7 |
| 2 (CH) | 74.2 |
| 3 (C) | 108.1 |
| 4 (CH) | 46.8 |
| 5 (C) | 47.5 |
| 6 (CH2) | 34 |
| 7 (CH2) | 19.7 |
| 8 (CH) | 50.4 |
| 9 (C) | 37.5 |
| 10 (CH) | 53.3 |
| 11 (CH2) | 34.7 |
| 12 (CH2) | 29.5 |
| 13 (C) | 39.6 |
| 14 (C) | 39.3 |
| 15 (CH2) | 29.7 |
| 16 (CH2) | 36.7 |
| 17 (C) | 30.5 |
| 18 (CH) | 44.8 |
| 19 (CH2) | 30.9 |
| 20 (C) | 40.7 |
| 21 (CH2) | 30.5 |
| 22 (CH2) | 37.4 |
| 23 (CH3) | 8.4 |
| 24 (CH2) | 72.1 |
| 25 (CH3) | 16.9 |
| 26 (CH3) | 16.8 |
| 27 (CH3) | 18.1 |
| 28 (CH3) | 32.1 |
| 29 (C) | 181.3 |
| 30 (CH3) | 32.3 |
