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/C40H45NO11/c1-8-30(44)50-32-23(4)19-40(52-25(6)43)31(32)34(48-24(5)42)39-21-47-38(7,37(40)51-36(46)27-15-12-18-41-20-27)33(39)28(22(2)3)16-17-29(39)49-35(45)26-13-10-9-11-14-26/h9-18,20,23,28-29,31-34,37H,2,8,19,21H2,1,3-7H3/t23-,28+,29+,31+,32-,33-,34+,37-,38+,39+,40+/m0/s1
InChIKey: InChIKey=VVOHQWVWQIGHHS-UXXSSWLWSA-N
Formula: C40H45N1O11
Molecular Weight: 715.786967
Exact Mass: 715.299261
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) | 43.8 |
| 2 (CH) | 36.7 |
| 3 (CH) | 76.5 |
| 4 (CH) | 51.8 |
| 5 (CH) | 69.1 |
| 6 (C) | 54.5 |
| 7 (CH) | 64.6 |
| 8 (CH) | 123.2 |
| 9 (CH) | 133.4 |
| 10 (C) | 146.9 |
| 11 (CH) | 41.9 |
| 12 (CH) | 40.6 |
| 13 (C) | 89.1 |
| 14 (CH) | 82.2 |
| 15 (C) | 89.9 |
| 16 (CH3) | 14.1 |
| 17 (CH2) | 69.2 |
| 18 (CH2) | 113 |
| 19 (CH3) | 20.5 |
| 20 (CH3) | 24.5 |
| 3a (C) | 174 |
| 3b (CH2) | 27.7 |
| 3c (CH3) | 8.8 |
| 5a (C) | 168.8 |
| 5b (CH3) | 20.7 |
| 7a (C) | 165.6 |
| 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) | 123.3 |
| 14f (CH) | 137.5 |
| 15a (C) | 168.1 |
| 15b (CH3) | 22.5 |
