Spektraris NMR
Cladocalol
Common Name: Cladocalol
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H48O3/c1-19-10-15-30(33-18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,18-20,22-25,32H,9-17H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30+/m1/s1
InChIKey: InChIKey=PVFLFWDDTSZLLR-KHSPZFQYSA-N
Formula: C30H48O3
Molecular Weight: 456.701448
Exact Mass: 456.360345
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Benyahia, S., Benayache, S., Benayache, F., Leon, F., Quintana, J., Lopez, M., Hernandez, J.C., Estevez, F., Bermejo, J. Phytochemistry (2005) 66, 627-32
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 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) | 38.57 |
| 2 (CH2) | 27.16 |
| 3 (CH) | 79 |
| 4 (C) | 38.82 |
| 5 (CH) | 55.25 |
| 6 (CH2) | 18.26 |
| 7 (CH2) | 33.17 |
| 8 (C) | 39.76 |
| 9 (CH) | 47.6 |
| 10 (C) | 36.98 |
| 11 (CH2) | 23.34 |
| 12 (CH) | 126.04 |
| 13 (C) | 137.72 |
| 14 (C) | 41.67 |
| 15 (CH2) | 26.28 |
| 16 (CH2) | 25.36 |
| 17 (C) | 87.5 |
| 18 (CH) | 56.78 |
| 19 (CH) | 38.72 |
| 20 (CH) | 41.33 |
| 21 (CH2) | 32.11 |
| 22 (CH2) | 36.21 |
| 23 (CH3) | 28.12 |
| 24 (CH3) | 15.6 |
| 25 (CH3) | 20.49 |
| 26 (CH3) | 15.43 |
| 27 (CH3) | 23.34 |
| 29 (CH3) | 17.25 |
| 30 (CH3) | 16.96 |
| 17a (CH) | 160.49 |
