Spektraris NMR
ZINC149569217
Common Name: ZINC149569217
Synonyms: ZINC149569217
CAS Registry Number:
InChI: InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23+,27-,28-,29+,30-/m0/s1
InChIKey: InChIKey=MIJYXULNPSFWEK-OTFSFDRMSA-N
Formula: C30H48O3
Molecular Weight: 456.701448
Exact Mass: 456.360345
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Miyakoshi, M., Ida, Y., Isoda, S., Shoji, J. Phytochemistry (1993) 33, 891-5
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 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) | 33.5 |
| 2 (CH2) | 26.3 |
| 3 (CH) | 75.1 |
| 4 (C) | 37.8 |
| 5 (CH) | 49.2 |
| 6 (CH2) | 18.6 |
| 7 (CH2) | 33.1 |
| 8 (C) | 39.9 |
| 9 (CH) | 47.9 |
| 10 (C) | 37.5 |
| 11 (CH2) | 23.7 |
| 12 (CH) | 122.6 |
| 13 (C) | 144.7 |
| 14 (C) | 42.1 |
| 15 (CH2) | 28.2 |
| 16 (CH2) | 23.7 |
| 17 (C) | 46.6 |
| 18 (CH) | 41.9 |
| 19 (CH2) | 46.4 |
| 20 (C) | 30.9 |
| 21 (CH2) | 34.1 |
| 22 (CH2) | 33.5 |
| 23 (CH3) | 29.2 |
| 24 (CH3) | 22.6 |
| 25 (CH3) | 15.3 |
| 26 (CH3) | 17.4 |
| 27 (CH3) | 26 |
| 28 (C) | 180.1 |
| 29 (CH3) | 33.3 |
| 30 (CH3) | 23.7 |
