Spektraris NMR
Demethylregelin
Common Name: Demethylregelin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H46O4/c1-17-18(25(33)34)16-23(32)28(5)14-15-29(6)19(24(17)28)8-9-21-27(4)12-11-22(31)26(2,3)20(27)10-13-30(21,29)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,23-,24-,27-,28-,29+,30+/m0/s1
InChIKey: InChIKey=QGMNTKNSMLYTKS-BHHXOIJJSA-N
Formula: C30H46O4
Molecular Weight: 470.684971
Exact Mass: 470.33961
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Takaishi, Y., Wariishi, N., Tateishi, H., Kawazoe, K., Nakano, K., Ono, Y., Tokuda, H., Nishino, H., Iwashima, A. Phytochemistry (1997) 45, 969-74
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 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) | 39.4 |
| 2 (CH2) | 34.8 |
| 3 (C) | 216.2 |
| 4 (C) | 47.4 |
| 5 (CH) | 55.2 |
| 6 (CH2) | 19.8 |
| 7 (CH2) | 32.5 |
| 8 (C) | 40.3 |
| 9 (CH) | 47.1 |
| 10 (C) | 36.7 |
| 11 (CH2) | 23.8 |
| 12 (CH) | 125.2 |
| 13 (C) | 139.3 |
| 14 (C) | 43.1 |
| 15 (CH2) | 26.5 |
| 16 (CH2) | 21.4 |
| 17 (C) | 39.7 |
| 18 (CH) | 58.3 |
| 19 (CH) | 34.8 |
| 20 (CH) | 51.2 |
| 21 (CH2) | 34.4 |
| 22 (CH) | 77.6 |
| 23 (CH3) | 26.7 |
| 24 (CH3) | 21.6 |
| 25 (CH3) | 15.4 |
| 26 (CH3) | 16.9 |
| 27 (CH3) | 23.8 |
| 28 (CH3) | 25.2 |
| 29 (CH3) | 19 |
| 30 (C) | 178.2 |
