Spektraris NMR
methyl quadrangularates
Common Name: methyl quadrangularates
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H48O7/c1-26(2,38-36)12-7-8-19(17-32)20-11-13-28(4)21-9-10-22-29(5,25(35)37-6)23(33)16-24(34)31(22)18-30(21,31)15-14-27(20,28)3/h7,12,17,19-24,33-34,36H,8-11,13-16,18H2,1-6H3/b12-7+/t19-,20+,21-,22-,23-,24-,27+,28-,29-,30-,31+/m0/s1
InChIKey: InChIKey=HUVRHCCQIRLNBX-RYSSIURDSA-N
Formula: C31H48O7
Molecular Weight: 532.709803
Exact Mass: 532.340004
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Banskota, A.H., Tezuka, Y., Tran, K.Q., Tanaka, K., Saiki, I., Kadota, S. Chem Pharm Bull (2000) 48, 496-504
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) | 72.8 |
| 2 (CH2) | 38.6 |
| 3 (CH) | 70.1 |
| 4 (C) | 55.9 |
| 5 (CH) | 37.7 |
| 6 (CH2) | 23 |
| 7 (CH2) | 25.8 |
| 8 (CH) | 47.4 |
| 9 (C) | 20.6 |
| 10 (C) | 30.3 |
| 11 (CH2) | 25.5 |
| 12 (CH2) | 31.6 |
| 13 (C) | 45.5 |
| 14 (C) | 48.9 |
| 15 (CH2) | 35.3 |
| 16 (CH2) | 26.8 |
| 17 (CH) | 47.3 |
| 18 (CH3) | 19.1 |
| 19 (CH2) | 29.3 |
| 20 (CH) | 55.8 |
| 21 (CH) | 205.4 |
| 22 (CH2) | 32.6 |
| 23 (CH) | 126.5 |
| 24 (CH) | 138 |
| 25 (C) | 80.9 |
| 26 (CH3) | 25.2 |
| 27 (CH3) | 24.9 |
| 28 (C) | 178.1 |
| 29 (CH3) | 9.4 |
| 30 (CH3) | 19.1 |
| 28a (CH3) | 51 |
