Spektraris NMR
1β,2β,6α-triacetoxy-8β,12-di-(α-methyl)butanoyl-9α-benzoyloxy-4α-hydroxy-β-dihydroagarofuran.
Common Name: 1β,2β,6α-triacetoxy-8β,12-di-(α-methyl)butanoyl-9α-benzoyloxy-4α-hydroxy-β-dihydroagarofuran.
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H52O14/c1-11-20(3)32(42)46-19-37-29(48-23(6)40)26(47-22(5)39)18-36(10,45)38(37)30(49-24(7)41)27(35(8,9)52-38)28(50-33(43)21(4)12-2)31(37)51-34(44)25-16-14-13-15-17-25/h13-17,20-21,26-31,45H,11-12,18-19H2,1-10H3/t20?,21?,26-,27+,28+,29-,30+,31-,36-,37-,38-/m0/s1
InChIKey: InChIKey=HZSIHCLRSYQLRF-CXVBNERZSA-N
Formula: C38H52O14
Molecular Weight: 732.812552
Exact Mass: 732.335706
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Wei, S.P., Ji, Z.Q., Zhang, J.W. Molecules (2009) 14, 1396-403
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) | 71.09 |
| 2 (CH) | 68.26 |
| 3 (CH2) | 42.27 |
| 4 (C) | 70.06 |
| 5 (C) | 91.64 |
| 6 (CH) | 75.58 |
| 7 (CH) | 53.35 |
| 8 (CH) | 76.32 |
| 9 (CH) | 72.31 |
| 10 (C) | 54.2 |
| 11 (C) | 83.69 |
| 12 (CH3) | 25.83 |
| 13 (CH3) | 29.76 |
| 14 (CH2) | 65.72 |
| 15 (CH3) | 24.72 |
| 1a (C) | 169.8 |
| 1b (CH3) | 21.59 |
| 2a (C) | 169.6 |
| 2b (CH3) | 21.28 |
| 6a (C) | 169.47 |
| 6b (CH3) | 20.53 |
| 8a (C) | 176.68 |
| 8b (CH) | 41.28 |
| 8c (CH2) | 26.65 |
| 8d (CH3) | 11.82 |
| 8e (CH3) | 16.68 |
| 9a (C) | 164.64 |
| 9b (C) | 128.52 |
| 9c (CH) | 130.34 |
| 9d (CH) | 128.6 |
| 9e (CH) | 133.96 |
| 9f (CH) | 128.6 |
| 9g (CH) | 130.34 |
| 14a (C) | 175.42 |
| 14b (CH) | 41.22 |
| 14c (CH2) | 26.58 |
| 14d (CH3) | 11.67 |
| 14e (CH3) | 16.49 |
