Spektraris NMR
Tetraacetyl-7-O-nicotinoylcheiradone
Common Name: Tetraacetyl-7-O-nicotinoylcheiradone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C34H41NO12/c1-17-14-34(46-21(5)39)25(26(17)43-19(3)37)28(44-20(4)38)33(16-42-18(2)36)24(45-29(40)22-10-9-13-35-15-22)12-11-23-27(33)32(8,30(34)41)47-31(23,6)7/h9-13,15,17,23-28H,14,16H2,1-8H3/t17-,23-,24+,25+,26-,27-,28+,32-,33+,34+/m0/s1
InChIKey: InChIKey=DHOFOOLUGSPOFF-FSHZCWIOSA-N
Formula: C34H41N1O12
Molecular Weight: 655.690194
Exact Mass: 655.262876
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Ahmad, V.U., Hussain, H., Jassbi, A.R., Hussain, J., Bukhari, I.A., Yasin, A., Aziz, N., Choudhary, M.I. J Nat Prod (2003) 66, 1221-4
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) | 43.9 |
| 2 (CH) | 34.9 |
| 3 (CH) | 78.2 |
| 4 (CH) | 50.1 |
| 5 (CH) | 68.2 |
| 6 (C) | 47.1 |
| 7 (CH) | 68.9 |
| 8 (CH) | 125.9 |
| 9 (CH) | 128.6 |
| 10 (C) | 79.4 |
| 11 (CH) | 47.2 |
| 12 (CH) | 41.5 |
| 13 (C) | 84.3 |
| 14 (C) | 205.1 |
| 15 (C) | 88.5 |
| 16 (CH3) | 14.5 |
| 17 (CH2) | 61.2 |
| 18 (CH3) | 29.3 |
| 19 (CH3) | 24.6 |
| 20 (CH3) | 26.1 |
| 3a (C) | 170.2 |
| 3b (CH3) | 21.2 |
| 5a (C) | 170 |
| 5b (CH3) | 21.1 |
| 7a (C) | 165 |
| 7b (C) | 126 |
| 7c (CH) | 150.1 |
| 7d (CH) | 152.9 |
| 7e (CH) | 132.5 |
| 7f (CH) | 137.5 |
| 15a (C) | 169.8 |
| 15b (CH3) | 20.5 |
| 17a (C) | 20.4 |
| 17b (CH3) | 168.6 |
