Spektraris NMR
3,29-Dibenzoyl Rarounitriol
Common Name: 3,29-Dibenzoyl Rarounitriol
Synonyms: 3,29-Dibenzoyl Rarounitriol
CAS Registry Number:
InChI: InChI=1S/C44H58O5/c1-39(2)33-26-32(45)36-31(42(33,5)20-19-35(39)49-38(47)30-16-12-9-13-17-30)18-21-43(6)34-27-40(3,22-23-41(34,4)24-25-44(36,43)7)28-48-37(46)29-14-10-8-11-15-29/h8-17,32-35,45H,18-28H2,1-7H3/t32-,33-,34+,35+,40+,41+,42+,43-,44+/m0/s1
InChIKey: InChIKey=ZRKGVMOZKMBTHF-DUVCPVCPSA-N
Formula: C44H58O5
Molecular Weight: 666.929968
Exact Mass: 666.428425
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Wu, T., Cheng, X.M., Bligh, S.W.A., Chou, G.X., Wang, Z.T., Bashall, A., Branford-White, C. Helv Chim Acta (2005) 88, 2617-23
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Multifloranes; 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 (CH2) | 31.54 |
| 2 (CH2) | 23.96 |
| 3 (CH) | 78.8 |
| 4 (C) | 37.55 |
| 5 (CH) | 45.49 |
| 6 (CH2) | 31.5 |
| 7 (CH) | 70.36 |
| 8 (C) | 139.52 |
| 9 (C) | 139.49 |
| 10 (C) | 39.11 |
| 11 (CH2) | 21.36 |
| 12 (CH2) | 31.57 |
| 13 (C) | 38.92 |
| 14 (C) | 41.82 |
| 15 (CH2) | 26.72 |
| 16 (CH2) | 37.43 |
| 17 (C) | 31.86 |
| 18 (CH) | 44.03 |
| 19 (CH2) | 30.24 |
| 20 (C) | 32.84 |
| 21 (CH2) | 30.05 |
| 22 (CH2) | 37.43 |
| 23 (CH3) | 27.97 |
| 24 (CH3) | 22.04 |
| 25 (CH3) | 20.56 |
| 26 (CH3) | 27.63 |
| 27 (CH3) | 18.43 |
| 28 (CH3) | 31.3 |
| 29 (CH2) | 74.1 |
| 30 (CH3) | 29.01 |
| 3a (C) | 165.97 |
| 3b (C) | 131.89 |
| 3c (CH) | 130.04 |
| 3d (CH) | 133.78 |
| 3e (CH) | 129.44 |
| 3f (CH) | 133.78 |
| 3g (CH) | 130.04 |
| 29a (C) | 166.91 |
| 29b (C) | 131.53 |
| 29c (CH) | 130 |
| 29d (CH) | 133.78 |
| 29e (CH) | 129.44 |
| 29f (CH) | 133.78 |
| 29g (CH) | 130 |
