Spektraris NMR
1B,5A,11-Triacetoxy-7B-benzoyl-4A-hydroxy-8Bnicotinoy-dihydroagarofuran
Common Name: 1B,5A,11-Triacetoxy-7B-benzoyl-4A-hydroxy-8Bnicotinoy-dihydroagarofuran
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C34H39NO12/c1-19(36)42-18-33-24(43-20(2)37)14-15-32(6,41)34(33)27(44-21(3)38)25(31(4,5)47-34)26(45-29(39)22-11-8-7-9-12-22)28(33)46-30(40)23-13-10-16-35-17-23/h7-13,16-17,24-28,41H,14-15,18H2,1-6H3/t24-,25+,26+,27+,28+,32-,33-,34-/m0/s1
InChIKey: InChIKey=LISHAQDJMDPPOF-TVUKNPRMSA-N
Formula: C34H39N1O12
Molecular Weight: 653.674312
Exact Mass: 653.247226
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Duan H.Q., Takaishi Y., Jia Y.F., Li D. Phytochemistry (2001) 56, 341-6
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Agarofurans; 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 (CH) | 78.3 |
| 2 (CH2) | 25 |
| 3 (CH2) | 37.8 |
| 4 (C) | 70.6 |
| 5 (CH) | 75.3 |
| 6 (CH) | 53.5 |
| 7 (CH) | 71.7 |
| 8 (CH) | 72.8 |
| 9 (C) | 52.2 |
| 10 (C) | 91.9 |
| 11 (CH2) | 61.1 |
| 12 (CH3) | 22.6 |
| 13 (C) | 82.7 |
| 14 (CH3) | 24.5 |
| 15 (CH3) | 29.5 |
| 1a (C) | 169.9 |
| 1b (CH3) | 20.8 |
| 5a (C) | 169.9 |
| 5b (CH3) | 21.6 |
| 7a (C) | 164.8 |
| 7b (C) | 129.6 |
| 7c (CH) | 129.2 |
| 7d (CH) | 128.8 |
| 7e (CH) | 133.6 |
| 7f (CH) | 128.8 |
| 7g (CH) | 129.2 |
| 8a (C) | 164.8 |
| 8b (C) | 126 |
| 8c (CH) | 137.2 |
| 8d (CH) | 123.4 |
| 8e (CH) | 153.9 |
| 8f (CH) | 151.2 |
| 11a (C) | 170.8 |
| 11b (CH3) | 21.4 |
