Spektraris NMR
Methylkatonoate
Common Name: Methylkatonoate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H44O5/c1-18-23(33)19(32)15-21-27(4)12-14-29(6)22-16-26(3,24(34)35)10-9-25(22,2)11-13-28(29,5)20(27)7-8-30(18,21)17-31/h17,20-22,33H,7-16H2,1-6H3,(H,34,35)/t20?,21?,22-,25-,26-,27-,28-,29+,30+/m1/s1
InChIKey: InChIKey=CDOKUYLTAYCBST-GKMFGOQDSA-N
Formula: C30H44O5
Molecular Weight: 484.668495
Exact Mass: 484.318875
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 : Celastranes; 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) | 30.9 |
| 2 (C) | 193.5 |
| 3 (C) | 149.1 |
| 4 (C) | 125.9 |
| 5 (C) | 54.9 |
| 6 (CH2) | 32.7 |
| 7 (CH2) | 18.9 |
| 8 (CH) | 49.5 |
| 9 (C) | 37.1 |
| 10 (CH) | 55.5 |
| 11 (CH2) | 33.3 |
| 12 (CH2) | 30.9 |
| 13 (C) | 39.4 |
| 14 (C) | 39.6 |
| 15 (CH2) | 30.5 |
| 16 (CH2) | 36.6 |
| 17 (C) | 30.5 |
| 18 (CH) | 44.8 |
| 19 (CH2) | 29.5 |
| 20 (C) | 40.7 |
| 21 (CH2) | 29.4 |
| 22 (CH2) | 37.4 |
| 23 (CH3) | 10.7 |
| 24 (CH) | 195.8 |
| 25 (CH3) | 17.2 |
| 26 (CH3) | 17.9 |
| 27 (CH3) | 16.2 |
| 28 (CH3) | 32.3 |
| 29 (C) | 181.5 |
| 30 (CH3) | 32.1 |
