Spektraris NMR
14-Desoxo-3,5,15-tri-O-acetyl-7-O-nicotinoyl-myrsinol-4b-nicotinoate
Common Name: 14-Desoxo-3,5,15-tri-O-acetyl-7-O-nicotinoyl-myrsinol-4b-nicotinoate
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H42N2O11/c1-20(2)27-12-13-28(49-33(44)25-10-8-14-39-17-25)37-19-46-36(7,31(27)37)35(50-34(45)26-11-9-15-40-18-26)38(51-24(6)43)16-21(3)30(47-22(4)41)29(38)32(37)48-23(5)42/h8-15,17-18,21,27-32,35H,1,16,19H2,2-7H3/t21-,27+,28+,29+,30-,31-,32+,35-,36+,37+,38+/m0/s1
InChIKey: InChIKey=FYIFMJORFGEHIK-JVHVZTGESA-N
Formula: C38H42N2O11
Molecular Weight: 702.748416
Exact Mass: 702.27886
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) | 36.5 |
| 3 (CH) | 76.7 |
| 4 (CH) | 51.8 |
| 5 (CH) | 69.1 |
| 6 (C) | 54.5 |
| 7 (CH) | 65.1 |
| 8 (CH) | 122.8 |
| 9 (CH) | 134 |
| 10 (C) | 146.7 |
| 11 (CH) | 41.8 |
| 12 (CH) | 40.5 |
| 13 (C) | 89.2 |
| 14 (CH) | 82.1 |
| 15 (C) | 89.8 |
| 16 (CH3) | 14.1 |
| 17 (CH2) | 69.2 |
| 18 (CH2) | 113 |
| 19 (CH3) | 20.6 |
| 20 (CH3) | 24.5 |
| 3a (C) | 170.9 |
| 3b (CH3) | 20.7 |
| 5a (C) | 169.2 |
| 5b (CH3) | 20.8 |
| 7a (C) | 164.5 |
| 7b (C) | 126.6 |
| 7c (CH) | 150.6 |
| 7d (CH) | 153 |
| 7e (CH) | 123.1 |
| 7f (CH) | 137.2 |
| 14a (C) | 164.5 |
| 14b (C) | 125.7 |
| 14c (CH) | 150.8 |
| 14d (CH) | 153.4 |
| 14e (CH) | 123.4 |
| 14f (CH) | 137.5 |
| 15a (C) | 168.2 |
| 15b (CH3) | 22.6 |
