Spektraris NMR
Tetraacetyl-7-O-benzoylcheiradone
Common Name: Tetraacetyl-7-O-benzoylcheiradone
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H42O12/c1-18-16-35(46-22(5)39)26(27(18)43-20(3)37)29(44-21(4)38)34(17-42-19(2)36)25(45-30(40)23-12-10-9-11-13-23)15-14-24-28(34)33(8,31(35)41)47-32(24,6)7/h9-15,18,24-29H,16-17H2,1-8H3/t18-,24-,25+,26+,27-,28-,29+,33-,34+,35+/m0/s1
InChIKey: InChIKey=NCGTXICVVMZCBN-ZIFGLUNJSA-N
Formula: C35H42O12
Molecular Weight: 654.702127
Exact Mass: 654.267627
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 |
| 2 (CH) | 35.7 |
| 3 (CH) | 77 |
| 4 (CH) | 50.6 |
| 5 (CH) | 68.4 |
| 6 (C) | 47.2 |
| 7 (CH) | 69 |
| 8 (CH) | 126.1 |
| 9 (CH) | 128.9 |
| 10 (C) | 79.3 |
| 11 (CH) | 46.9 |
| 12 (CH) | 41.7 |
| 13 (C) | 84.7 |
| 14 (C) | 205.2 |
| 15 (C) | 88.7 |
| 16 (CH3) | 14.3 |
| 17 (CH2) | 61 |
| 18 (CH3) | 29.3 |
| 19 (CH3) | 24.7 |
| 20 (CH3) | 26.1 |
| 3a (C) | 170.4 |
| 3b (CH3) | 21.3 |
| 5a (C) | 170 |
| 5b (CH3) | 21.1 |
| 7a (C) | 165 |
| 7b (C) | 129.5 |
| 7c (CH) | 129.3 |
| 7d (CH) | 128.9 |
| 7e (CH) | 133.2 |
| 7f (CH) | 128.9 |
| 7g (CH) | 129.3 |
| 15a (C) | 169.9 |
| 15b (CH3) | 20.6 |
| 17a (C) | 168.7 |
| 17b (CH3) | 20.5 |
