Spektraris NMR
Phyllaemblicin C
Common Name: Phyllaemblicin C
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H52O23/c1-14-12-54-37(9-18(14)55-31(49)15-5-3-2-4-6-15)36(51)38(52)21(42)7-16(8-22(38)61-37)32(50)60-35-30(27(47)25(45)20(11-40)57-35)59-34-29(26(46)24(44)19(10-39)56-34)58-33-28(48)23(43)17(41)13-53-33/h2-6,14,16-30,33-35,39-48,52H,7-13H2,1H3/t14-,16+,17+,18+,19-,20-,21+,22-,23+,24-,25-,26+,27+,28-,29-,30-,33+,34+,35+,37+,38-/m1/s1
InChIKey: InChIKey=HCXKFKSCJVCPEU-AMNRWNFGSA-N
Formula: C38H52O23
Molecular Weight: 876.807197
Exact Mass: 876.289938
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Zhang, Y.J., Tanaka, T., Iwamoto, Y., Yang, C.R., Kouno, I. J Nat Prod (2000) 63, 1507-10
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Bisabolanes; 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) | 71.5 |
| 2 (CH2) | 32.1 |
| 3 (CH) | 32.1 |
| 4 (CH2) | 29.6 |
| 5 (CH) | 76.3 |
| 6 (C) | 75.4 |
| 7 (C) | 213.5 |
| 8 (C) | 100.5 |
| 9 (CH2) | 32.8 |
| 10 (CH) | 70.8 |
| 11 (CH) | 34.3 |
| 12 (CH2) | 63.3 |
| 13 (CH3) | 13.1 |
| 15 (C) | 175.7 |
| 1' (CH) | 93.5 |
| 2' (CH) | 84.5 |
| 3' (CH) | 77.5 |
| 4' (CH) | 70 |
| 5' (CH) | 78.9 |
| 6' (CH2) | 62.3 |
| 1'' (CH) | 104.8 |
| 2'' (CH) | 85.2 |
| 3'' (CH) | 76.9 |
| 4'' (CH) | 70.1 |
| 5'' (CH) | 77.7 |
| 6'' (CH2) | 61.4 |
| 1''' (CH) | 107.2 |
| 2''' (CH) | 73.7 |
| 3''' (CH) | 74 |
| 4''' (CH) | 69.5 |
| 5''' (CH2) | 67.7 |
| 10a (C) | 167.7 |
| 10b (C) | 132.1 |
| 10c (CH) | 130.9 |
| 10d (CH) | 130 |
| 10e (CH) | 134.5 |
| 10f (CH) | 130 |
| 10g (CH) | 130.9 |
