Spektraris NMR
3-O-Propionyl-5,10,15-tri-O-acetyl-8,14-di-O-nicotinoyl-cyclomyrsinol
Common Name: 3-O-Propionyl-5,10,15-tri-O-acetyl-8,14-di-O-nicotinoyl-cyclomyrsinol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C41H46N2O14/c1-8-27(47)53-30-20(2)15-41(57-23(5)46)29(30)34(52-21(3)44)40-19-51-39(7,37(41)55-36(50)25-12-10-14-43-18-25)32(40)28-26(16-38(28,6)56-22(4)45)31(33(40)48)54-35(49)24-11-9-13-42-17-24/h9-14,17-18,20,26,28-32,34,37H,8,15-16,19H2,1-7H3/t20-,26+,28-,29+,30-,31+,32-,34+,37-,38-,39+,40-,41+/m0/s1
InChIKey: InChIKey=NTWZUXZIGQWFLP-VQKMHOFXSA-N
Formula: C41H46N2O14
Molecular Weight: 790.810602
Exact Mass: 790.294904
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 : Cyclomyrsinanes; 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) | 43.2 |
| 2 (CH) | 36.1 |
| 3 (CH) | 76.7 |
| 4 (CH) | 51.5 |
| 5 (CH) | 68.4 |
| 6 (C) | 62.3 |
| 7 (C) | 203.6 |
| 8 (CH) | 73.7 |
| 9 (CH) | 30.6 |
| 10 (C) | 77.7 |
| 11 (CH) | 42.2 |
| 12 (CH) | 41.7 |
| 13 (C) | 90 |
| 14 (CH) | 84 |
| 15 (C) | 90.2 |
| 16 (CH3) | 14 |
| 17 (CH2) | 67.6 |
| 18 (CH2) | 36.4 |
| 19 (CH3) | 24.3 |
| 20 (CH3) | 22.3 |
| 3a (C) | 174.3 |
| 3b (CH2) | 27.3 |
| 3c (CH3) | 9.1 |
| 5a (C) | 169.1 |
| 5b (CH3) | 20.8 |
| 8a (C) | 166.1 |
| 8b (C) | 125.8 |
| 8c (CH) | 151 |
| 8d (CH) | 153.8 |
| 8e (CH) | 123.2 |
| 8f (CH) | 138 |
| 10a (C) | 170.1 |
| 10b (CH3) | 23.4 |
| 14a (C) | 164.7 |
| 14b (C) | 125.8 |
| 14c (CH) | 150.9 |
| 14d (CH) | 153.5 |
| 14e (CH) | 123.4 |
| 14f (CH) | 137.5 |
| 15a (C) | 168.4 |
| 15b (CH3) | 22 |
