Spektraris NMR
CHEMBL516715
Common Name: CHEMBL516715
Synonyms: CHEMBL516715
CAS Registry Number:
InChI: InChI=1S/C30H50O5/c1-9-27(4)12-10-13-28(5)20(27)11-14-29(6)21(28)16-23(35-18(3)31)30(7)22(29)15-19(32)24-17(2)34-26(33-8)25(24)30/h17,19-26,32H,9-16H2,1-8H3/t17-,19-,20-,21+,22-,23-,24+,25+,26+,27-,28-,29+,30+/m0/s1
InChIKey: InChIKey=XHNCOKKVGOQTAH-LAXGBXNOSA-N
Formula: C30H50O5
Molecular Weight: 490.716139
Exact Mass: 490.365825
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Roy, M.C., Tanaka, J., de Voogd, N., Higa, T. J Nat Prod (2002) 65, 1838-42
Species:
Notes: Family : Terpenoids, Type : Sesterterpenoids, Group : Scalaranes; 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) | 40.2 |
| 2 (CH2) | 18.2 |
| 3 (CH2) | 36.6 |
| 4 (C) | 36.1 |
| 5 (CH) | 58.6 |
| 6 (CH2) | 18.1 |
| 7 (CH2) | 42 |
| 8 (C) | 37.7 |
| 9 (CH) | 53.3 |
| 10 (C) | 36.9 |
| 11 (CH2) | 22.1 |
| 12 (CH) | 74.2 |
| 13 (C) | 38.1 |
| 14 (CH) | 52.8 |
| 15 (CH2) | 31.4 |
| 16 (CH) | 72.7 |
| 17 (CH) | 52.4 |
| 18 (CH) | 55.4 |
| 19 (CH3) | 28.5 |
| 20 (CH2) | 24.5 |
| 21 (CH3) | 16.8 |
| 22 (CH3) | 16.9 |
| 23 (CH3) | 16.5 |
| 24 (CH) | 77.9 |
| 25 (CH) | 104.2 |
| 26 (CH3) | 20.3 |
| 27 (CH3) | 8.6 |
| 12a (C) | 170.6 |
| 12b (CH3) | 21.4 |
| 25a (CH3) | 56.5 |
