Spektraris NMR
3-Methyl-23-ol-6-oxotingenol
Common Name: 3-Methyl-23-ol-6-oxotingenol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H38O5/c1-16-11-22-26(2,14-21(16)33)7-9-29(5)23-13-19(31)24-17(15-30)25(34-6)20(32)12-18(24)27(23,3)8-10-28(22,29)4/h12-13,16,22,30,32H,7-11,14-15H2,1-6H3/t16-,22-,26+,27+,28+,29-/m1/s1
InChIKey: InChIKey=RBLSOESCXXPESG-OVCIZJMLSA-N
Formula: C29H38O5
Molecular Weight: 466.610114
Exact Mass: 466.271924
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Takaishi, Y., Miyagi, K., Kawazoe, K., Nakano, K., Li, K.H., Duan, H.Q. Phytochemistry (1997) 45, 975-8
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Celastranes; 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) | 111.2 |
| 2 (C) | 153.1 |
| 3 (C) | 144.6 |
| 4 (C) | 134.7 |
| 5 (C) | 123.4 |
| 6 (C) | 187.6 |
| 7 (CH) | 125.3 |
| 8 (C) | 173.1 |
| 9 (C) | 40.5 |
| 10 (C) | 155.8 |
| 11 (CH2) | 35.5 |
| 12 (CH2) | 30.1 |
| 13 (C) | 40.4 |
| 14 (C) | 44.1 |
| 15 (CH2) | 28.5 |
| 16 (CH2) | 32 |
| 17 (C) | 38.2 |
| 18 (CH) | 43.5 |
| 19 (CH2) | 34.1 |
| 20 (CH) | 41.9 |
| 21 (C) | 213.6 |
| 22 (CH2) | 52.6 |
| 23 (CH2) | 57 |
| 25 (CH3) | 38.4 |
| 26 (CH3) | 20.7 |
| 27 (CH3) | 19.7 |
| 28 (CH3) | 32.6 |
| 30 (CH3) | 15.1 |
| 3a (CH3) | 63.6 |
