Spektraris NMR
14-Desoxo-3-O-propionyl-5,15-di-O-acetyl-7-O-benzoyl-myrsinol-14b-nicotinoate
Common Name: 14-Desoxo-3-O-propionyl-5,15-di-O-acetyl-7-O-benzoyl-myrsinol-14b-nicotinoate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C36H44O11/c1-9-27(40)46-29-20(4)17-36(47-23(7)39)28(29)31(43-21(5)37)35-18-42-34(8,33(36)44-22(6)38)30(35)25(19(2)3)15-16-26(35)45-32(41)24-13-11-10-12-14-24/h10-16,20,25-26,28-31,33H,2,9,17-18H2,1,3-8H3/t20-,25+,26+,28+,29-,30-,31+,33-,34+,35+,36+/m0/s1
InChIKey: InChIKey=HUVLAOORYMIHTC-WDBLXRTOSA-N
Formula: C36H44O11
Molecular Weight: 652.72934
Exact Mass: 652.288362
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Jeske, F., Jakupovic, J., Berendsohn, W. Phytochemistry (1995) 40, 1743-50
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Myrsinanes; 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) | 43.6 |
| 2 (CH) | 36.6 |
| 3 (CH) | 76.4 |
| 4 (CH) | 51.7 |
| 5 (CH) | 69.1 |
| 6 (C) | 54.9 |
| 7 (CH) | 64.6 |
| 8 (CH) | 123.6 |
| 9 (CH) | 133.5 |
| 10 (C) | 146.9 |
| 11 (CH) | 41.1 |
| 12 (CH) | 40.9 |
| 13 (C) | 88.9 |
| 14 (CH) | 81.1 |
| 15 (C) | 90.2 |
| 16 (CH3) | 14.1 |
| 17 (CH2) | 69.1 |
| 18 (CH2) | 112.3 |
| 19 (CH3) | 20.8 |
| 20 (CH3) | 24.5 |
| 3a (C) | 174 |
| 3b (CH2) | 27.7 |
| 3c (CH3) | 8.8 |
| 5a (C) | 168.8 |
| 5b (CH3) | 20.9 |
| 7a (C) | 165.6 |
| 7b (C) | 129.6 |
| 7c (CH) | 127.8 |
| 7d (CH) | 132.6 |
| 7e (CH) | 130.6 |
| 7f (CH) | 132.6 |
| 7g (CH) | 127.8 |
| 14a (C) | 170.3 |
| 14b (CH3) | 20.9 |
| 15a (C) | 168.5 |
| 15b (CH3) | 22.5 |
