Spektraris NMR
Diacetyleleutherobin
Common Name: Diacetyleleutherobin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H52N2O12/c1-22(2)29-12-10-23(3)30-17-33(52-34(45)13-11-28-18-41(8)21-40-28)38(7)14-15-39(46-9,53-38)27(16-31(29)30)19-47-37-36(51-26(6)44)35(50-25(5)43)32(20-48-37)49-24(4)42/h10-11,13-16,18,21-22,29-33,35-37H,12,17,19-20H2,1-9H3/b13-11+,27-16-/t29-,30+,31-,32-,33+,35-,36+,37-,38+,39-/m1/s1
InChIKey: InChIKey=VUUJYBJDRNZFAG-PVGQLAJWSA-N
Formula: C39H52N2O12
Molecular Weight: 740.837965
Exact Mass: 740.352025
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Cinel, B., Roberge, M., Behrisch, H., Ofwegen, L.v., Castro, C.B., Andersen, R.J. Org Lett (2000) 2, 257-60
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Eunicellanes; 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) | 33.4 |
| 2 (CH) | 135.4 |
| 3 (C) | 133.1 |
| 4 (C) | 115.5 |
| 5 (CH) | 130.5 |
| 6 (CH) | 133.9 |
| 7 (C) | 89.3 |
| 8 (CH) | 80.7 |
| 9 (CH2) | 30.9 |
| 10 (CH) | 38.3 |
| 11 (C) | 133.7 |
| 12 (CH) | 121 |
| 13 (CH2) | 24 |
| 14 (CH) | 42 |
| 15 (CH2) | 67.9 |
| 16 (CH3) | 24 |
| 17 (CH3) | 21.4 |
| 18 (CH) | 28.8 |
| 19 (CH3) | 20.2 |
| 20 (CH3) | 21.9 |
| 1' (C) | 166 |
| 2' (CH) | 113.5 |
| 3' (CH) | 137.9 |
| 4' (C) | 136.9 |
| 5' (CH) | 124.8 |
| 6' (CH) | 140.1 |
| 7' (CH3) | 33.2 |
| 1'' (CH) | 92.9 |
| 2'' (CH) | 67.6 |
| 3'' (CH) | 68.6 |
| 4'' (CH) | 66.5 |
| 5'' (CH2) | 60.2 |
| 4a (CH3) | 49.1 |
| 2''a (C) | 169.8 |
| 2''b (CH3) | 20.6 |
| 3''a (C) | 169.8 |
| 3''b (CH3) | 20.6 |
| 4''a (C) | 169.6 |
| 4''b (CH3) | 20.4 |
