Spektraris NMR
Bacobitacin B
Common Name: Bacobitacin B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C34H46O9/c1-18(35)42-23-16-31(7)24-12-11-20-21(15-22(37)28(40)30(20,5)6)33(24,9)26(39)17-32(31,8)27(23)34(10,41)25(38)13-14-29(3,4)43-19(2)36/h11,13-15,21,23-24,27,37,41H,12,16-17H2,1-10H3/b14-13+/t21-,23-,24+,27+,31+,32-,33+,34+/m1/s1
InChIKey: InChIKey=MJBVHNXBYFMUNE-GDJGQKLVSA-N
Formula: C34H46O9
Molecular Weight: 598.72494
Exact Mass: 598.314183
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) | 114.8 |
| 2 (C) | 144.4 |
| 3 (C) | 198.7 |
| 4 (C) | 47.6 |
| 5 (C) | 138.5 |
| 6 (CH) | 120.8 |
| 7 (CH2) | 23.6 |
| 8 (CH) | 41.6 |
| 9 (C) | 48.8 |
| 10 (CH) | 34.7 |
| 11 (C) | 212.4 |
| 12 (CH2) | 48.8 |
| 13 (C) | 51 |
| 14 (C) | 48.8 |
| 15 (CH2) | 45.5 |
| 16 (CH) | 78.8 |
| 17 (CH) | 58.2 |
| 18 (CH3) | 20.1 |
| 19 (CH3) | 19.8 |
| 20 (C) | 78.2 |
| 21 (CH3) | 24 |
| 22 (C) | 202.4 |
| 23 (CH) | 120.3 |
| 24 (CH) | 151.9 |
| 25 (C) | 79 |
| 26 (CH3) | 25.9 |
| 27 (CH3) | 26.4 |
| 28 (CH3) | 27.9 |
| 29 (CH3) | 20.3 |
| 30 (CH3) | 18.3 |
| 16a (C) | 174.4 |
| 16b (CH3) | 21.7 |
| 25a (C) | 174.5 |
| 25b (CH3) | 21.7 |
