Spektraris NMR
Bacobitacin C
Common Name: Bacobitacin C
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C54H80O24/c1-21-33(60)37(64)39(66)45(71-21)76-41-36(63)29(75-48-42(35(62)28(19-55)74-48)77-46-40(67)38(65)34(61)22(2)72-46)20-70-47(41)73-27-16-25-24(50(6,7)44(27)68)12-13-30-51(8)17-26(57)43(52(51,9)18-32(59)53(25,30)10)54(11,69)31(58)14-15-49(4,5)78-23(3)56/h12,14-16,21-22,25-26,28-30,33-43,45-48,55,57,60-67,69H,13,17-20H2,1-11H3/b15-14+/t21-,22-,25-,26-,28+,29+,30+,33-,34-,35+,36+,37+,38+,39-,40-,41-,42-,43+,45+,46+,47+,48+,51+,52-,53+,54+/m1/s1
InChIKey: InChIKey=GEYQRPFTIAUWJM-IZDSGHFGSA-N
Formula: C54H80O24
Molecular Weight: 1113.200717
Exact Mass: 1112.503953
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) | 122.9 |
| 2 (C) | 147.5 |
| 3 (C) | 198.7 |
| 4 (C) | 48.5 |
| 5 (C) | 138.5 |
| 6 (CH) | 120.5 |
| 7 (CH2) | 23.9 |
| 8 (CH) | 41.8 |
| 9 (C) | 48.5 |
| 10 (CH) | 34.7 |
| 11 (C) | 212.4 |
| 12 (CH2) | 49.5 |
| 13 (C) | 51.5 |
| 14 (C) | 49 |
| 15 (CH2) | 45.2 |
| 16 (CH) | 71.3 |
| 17 (CH) | 58.9 |
| 18 (CH3) | 20.5 |
| 19 (CH3) | 19.3 |
| 20 (C) | 78.9 |
| 21 (CH3) | 24 |
| 22 (C) | 202 |
| 23 (CH) | 120.5 |
| 24 (CH) | 150.5 |
| 25 (C) | 79.2 |
| 26 (CH3) | 25.5 |
| 27 (CH3) | 27.2 |
| 28 (CH3) | 27.7 |
| 29 (CH3) | 20.3 |
| 30 (CH3) | 18.3 |
| 1' (CH) | 104.1 |
| 2' (CH) | 78.8 |
| 3' (CH) | 72.6 |
| 4' (CH) | 78.2 |
| 5' (CH2) | 65.9 |
| 1'' (CH) | 102.5 |
| 2'' (CH) | 72.6 |
| 3'' (CH) | 72.4 |
| 4'' (CH) | 74.7 |
| 5'' (CH) | 69.9 |
| 6'' (CH3) | 18.9 |
| 1''' (CH) | 108.9 |
| 2''' (CH) | 93.7 |
| 3''' (CH) | 74.7 |
| 4''' (CH) | 84.1 |
| 5''' (CH2) | 62 |
| 1'''' (CH) | 102.5 |
| 2'''' (CH) | 72.6 |
| 3'''' (CH) | 72.4 |
| 4'''' (CH) | 74.7 |
| 5'''' (CH) | 69.9 |
| 6'''' (CH3) | 18.9 |
| 25a (C) | 174.4 |
| 25b (CH3) | 21.5 |
