Spektraris NMR
Orthosphenic acid methyl ester
Common Name: Orthosphenic acid methyl ester
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H50O5/c1-19-30-9-8-20-27(4,21(30)16-23(32)31(19,34)36-18-30)13-15-29(6)22-17-26(3,24(33)35-7)11-10-25(22,2)12-14-28(20,29)5/h19-23,32,34H,8-18H2,1-7H3/t19-,20+,21+,22-,23-,25-,26-,27-,28-,29+,30+,31-/m1/s1
InChIKey: InChIKey=MVNZTSFJXACVBM-GZLLGYDFSA-N
Formula: C31H50O5
Molecular Weight: 502.726875
Exact Mass: 502.365825
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Gonzalez A.G., Gonzalez C.M., Ferro E.A., Ravelo A.G., Dominguez X.A J Chem Res (1988) 20, 273
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) | 26.9 |
| 2 (CH) | 73.3 |
| 3 (C) | 107.1 |
| 4 (CH) | 45.9 |
| 5 (C) | 47.2 |
| 6 (CH2) | 33.8 |
| 7 (CH2) | 19.4 |
| 8 (CH) | 50 |
| 9 (C) | 37.2 |
| 10 (CH) | 52.7 |
| 11 (CH2) | 43.2 |
| 12 (CH2) | 30.5 |
| 13 (C) | 39.2 |
| 14 (C) | 39.2 |
| 15 (CH2) | 30.1 |
| 16 (CH2) | 36.3 |
| 17 (C) | 30.2 |
| 18 (CH) | 44.6 |
| 19 (CH2) | 29.2 |
| 20 (C) | 40.6 |
| 21 (CH2) | 29.3 |
| 22 (CH2) | 36.3 |
| 23 (CH3) | 7.1 |
| 24 (CH2) | 72.3 |
| 25 (CH3) | 17.5 |
| 26 (CH3) | 16.8 |
| 27 (CH3) | 163 |
| 28 (CH3) | 31.9 |
| 29 (C) | 179.2 |
| 30 (CH3) | 32 |
| 29a (CH3) | 51.7 |
