Spektraris NMR
SCHEMBL5799431
Common Name: SCHEMBL5799431
Synonyms: SCHEMBL5799431
CAS Registry Number:
InChI: InChI=1S/C30H48O7/c1-16-9-10-30(24(35)36)12-11-27(4)17(22(30)29(16,6)37)7-8-19-25(2)14-18(32)23(34)26(3,15-31)20(25)13-21(33)28(19,27)5/h7,16,18-23,31-34,37H,8-15H2,1-6H3,(H,35,36)/t16-,18-,19-,20-,21-,22-,23+,25-,26+,27-,28+,29-,30+/m1/s1
InChIKey: InChIKey=MFLJCLIQMLUADF-CLKXFZNISA-N
Formula: C30H48O7
Molecular Weight: 520.699068
Exact Mass: 520.340004
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Houghton P. J., Lian L. M. Phytochemistry (1986) 25, 1939
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) | 48.2 |
| 2 (CH) | 67.8 |
| 3 (CH) | 76.6 |
| 4 (C) | 42.8 |
| 5 (CH) | 47.2 |
| 6 (CH2) | 27.9 |
| 7 (CH) | 67 |
| 8 (C) | 38.3 |
| 9 (CH) | 47.1 |
| 10 (C) | 36.7 |
| 11 (CH2) | 23.8 |
| 12 (CH) | 126.7 |
| 13 (C) | 138.5 |
| 14 (C) | 41.4 |
| 15 (CH2) | 28.7 |
| 16 (CH2) | 25.5 |
| 17 (C) | 47.9 |
| 18 (CH) | 54 |
| 19 (C) | 72.4 |
| 20 (CH) | 41.1 |
| 21 (CH2) | 25.3 |
| 22 (CH2) | 37.7 |
| 23 (CH2) | 64.5 |
| 24 (CH3) | 17.1 |
| 25 (CH3) | 22.3 |
| 26 (CH3) | 14.8 |
| 27 (CH3) | 25.9 |
| 28 (C) | 178.4 |
| 29 (CH3) | 23 |
| 30 (CH3) | 13.3 |
