Spektraris NMR
Methyl quadrangularate I
Common Name: Methyl quadrangularate I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H50O6/c1-18(2)21(33)8-7-19(16-32)20-11-12-28(4)22-9-10-23-29(5,26(36)37-6)24(34)15-25(35)31(23)17-30(22,31)14-13-27(20,28)3/h19-25,32-35H,1,7-17H2,2-6H3/t19-,20+,21-,22-,23-,24-,25-,27+,28-,29-,30-,31+/m0/s1
InChIKey: InChIKey=RESIIDXCURYNKX-ZNYUBGTGSA-N
Formula: C31H50O6
Molecular Weight: 518.72628
Exact Mass: 518.360739
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Banskota, A.H., Tezuka, Y., Tran, K.Q., Tanaka, K., Saiki, I., Kadota, S. J Nat Prod (2000) 63, 57-64
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cycloartanes; 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 (CH) | 72.2 |
| 2 (CH2) | 38.6 |
| 3 (CH) | 70.4 |
| 4 (C) | 56 |
| 5 (CH) | 37.9 |
| 6 (CH2) | 23.4 |
| 7 (CH2) | 27.7 |
| 8 (CH) | 48.3 |
| 9 (C) | 20.9 |
| 10 (C) | 30.1 |
| 11 (CH2) | 26.2 |
| 12 (CH2) | 32.5 |
| 13 (C) | 45.5 |
| 14 (C) | 49.1 |
| 15 (CH2) | 35.9 |
| 16 (CH2) | 25.8 |
| 17 (CH) | 47 |
| 18 (CH3) | 18.7 |
| 19 (CH2) | 29.7 |
| 20 (CH) | 43.6 |
| 21 (CH2) | 62 |
| 22 (CH2) | 26.4 |
| 23 (CH2) | 32.4 |
| 24 (CH) | 76.2 |
| 25 (C) | 149.5 |
| 26 (CH2) | 110.2 |
| 27 (CH3) | 17.9 |
| 28 (C) | 178.1 |
| 29 (CH3) | 9.5 |
| 30 (CH3) | 19.7 |
| 28a (CH3) | 51.5 |
