Spektraris NMR
14-Desoxo-3,5,15-tri-O-acetyl-7-O-benzoyl-myrsinol 14b-nicotinoate
Common Name: 14-Desoxo-3,5,15-tri-O-acetyl-7-O-benzoyl-myrsinol 14b-nicotinoate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H43NO11/c1-21(2)28-15-16-29(49-34(44)26-12-9-8-10-13-26)38-20-46-37(7,32(28)38)36(50-35(45)27-14-11-17-40-19-27)39(51-25(6)43)18-22(3)31(47-23(4)41)30(39)33(38)48-24(5)42/h8-17,19,22,28-33,36H,1,18,20H2,2-7H3/t22-,28+,29+,30+,31-,32-,33+,36-,37+,38+,39+/m0/s1
InChIKey: InChIKey=WWCPXZSRMMZWRD-FAXIRFPESA-N
Formula: C39H43N1O11
Molecular Weight: 701.76035
Exact Mass: 701.283611
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) | 43.7 |
| 2 (CH) | 36.6 |
| 3 (CH) | 76.8 |
| 4 (CH) | 51.9 |
| 5 (CH) | 69.2 |
| 6 (C) | 54.5 |
| 7 (CH) | 64.5 |
| 8 (CH) | 123.2 |
| 9 (CH) | 135.5 |
| 10 (C) | 146.8 |
| 11 (CH) | 41.9 |
| 12 (CH) | 40.6 |
| 13 (C) | 89.1 |
| 14 (CH) | 82.1 |
| 15 (C) | 89.8 |
| 16 (CH3) | 14.1 |
| 17 (CH2) | 69.2 |
| 18 (CH2) | 113 |
| 19 (CH3) | 20.5 |
| 20 (CH3) | 24.6 |
| 3a (C) | 170.9 |
| 3b (CH3) | 20.7 |
| 5a (C) | 168.9 |
| 5b (CH3) | 20.9 |
| 7a (C) | 165.7 |
| 7b (C) | 129.6 |
| 7c (CH) | 127.9 |
| 7d (CH) | 132.7 |
| 7e (CH) | 130.6 |
| 7f (CH) | 132.7 |
| 7g (CH) | 127.9 |
| 14a (C) | 164.5 |
| 14b (C) | 125.7 |
| 14c (CH) | 150.9 |
| 14d (CH) | 153.5 |
| 14e (CH) | 123.4 |
| 14f (CH) | 137.5 |
| 15a (C) | 168.1 |
| 15b (CH3) | 22.4 |
