Spektraris NMR
Bacobitacin D
Common Name: Bacobitacin D
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C54H80O25/c1-20-32(61)36(65)38(67)45(72-20)77-40-35(64)29(76-48-41(34(63)28(18-55)75-48)78-46-39(68)37(66)33(62)21(2)73-46)19-71-47(40)74-27-15-24-23(50(6,7)44(27)69)14-25(57)42-51(8)16-26(58)43(52(51,9)17-31(60)53(24,42)10)54(11,70)30(59)12-13-49(4,5)79-22(3)56/h12-15,20-21,24-26,28-29,32-43,45-48,55,57-58,61-68,70H,16-19H2,1-11H3/b13-12+/t20-,21-,24+,25-,26+,28-,29-,32-,33-,34-,35-,36+,37+,38+,39+,40+,41+,42-,43-,45-,46-,47-,48-,51-,52+,53+,54-/m0/s1
InChIKey: InChIKey=IFGSTKBYVZGKSH-PQBBPJEQSA-N
Formula: C54H80O25
Molecular Weight: 1129.200122
Exact Mass: 1128.498868
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Bhandari, P., Kumar, N., Singh, B., Kaul, V.K. Phytochemistry (2007) 68, 1248-54
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cucurbitanes; 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) | 123.6 |
| 2 (C) | 146.5 |
| 3 (C) | 198.7 |
| 4 (C) | 48.5 |
| 5 (C) | 138.5 |
| 6 (CH) | 124.5 |
| 7 (CH) | 65.9 |
| 8 (CH) | 52.7 |
| 9 (C) | 50.4 |
| 10 (CH) | 36.2 |
| 11 (C) | 212.7 |
| 12 (CH2) | 48.7 |
| 13 (C) | 51.7 |
| 14 (C) | 49.5 |
| 15 (CH2) | 45.8 |
| 16 (CH) | 71 |
| 17 (CH) | 58.6 |
| 18 (CH3) | 20.6 |
| 19 (CH3) | 19.3 |
| 20 (C) | 78.2 |
| 21 (CH3) | 24.6 |
| 22 (C) | 203.7 |
| 23 (CH) | 120.4 |
| 24 (CH) | 150.2 |
| 25 (C) | 79.6 |
| 26 (CH3) | 25 |
| 27 (CH3) | 27.2 |
| 28 (CH3) | 28.8 |
| 29 (CH3) | 21.8 |
| 30 (CH3) | 18.6 |
| 1' (CH) | 104.3 |
| 2' (CH) | 79.2 |
| 3' (CH) | 72.7 |
| 4' (CH) | 78.8 |
| 5' (CH2) | 64.8 |
| 1'' (CH) | 102.2 |
| 2'' (CH) | 72.8 |
| 3'' (CH) | 72.7 |
| 4'' (CH) | 74.5 |
| 5'' (CH) | 69.7 |
| 6'' (CH3) | 18.6 |
| 1''' (CH) | 108.7 |
| 2''' (CH) | 93.8 |
| 3''' (CH) | 74.3 |
| 4''' (CH) | 84.4 |
| 5''' (CH2) | 62.3 |
| 1'''' (CH) | 102.2 |
| 2'''' (CH) | 72.8 |
| 3'''' (CH) | 72.7 |
| 4'''' (CH) | 74.5 |
| 5'''' (CH) | 69.7 |
| 6'''' (CH3) | 18.6 |
| 25a (C) | 176.2 |
| 25b (CH3) | 21.8 |
