Spektraris NMR
CHEMBL1207885
Common Name: CHEMBL1207885
Synonyms: CHEMBL1207885
CAS Registry Number:
InChI: InChI=1S/C30H50O9S2/c1-19(2)16-21(31)17-20(3)22-10-14-30(7)24-8-9-25-27(4,23(24)11-15-29(22,30)6)13-12-26(39-41(35,36)37)28(25,5)18-38-40(32,33)34/h19-20,22,25-26H,8-18H2,1-7H3,(H,32,33,34)(H,35,36,37)/t20-,22-,25-,26+,27-,28+,29-,30+/m1/s1
InChIKey: InChIKey=PEMJLSYSVHVJRQ-AJLKLXDGSA-N
Formula: C30H50O9S2
Molecular Weight: 618.845928
Exact Mass: 618.289625
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Jiang, R.W., Lane, A.L., Mylacraine, L., Hardcastle, K.I., Fairchild, C.R., Aalbersberg, W., Hay, M.E., Kubanek, J. J Nat Prod (2008) 71, 1616-9
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lanostanes; 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) | 35.2 |
| 2 (CH2) | 24.2 |
| 3 (CH) | 79.6 |
| 4 (C) | 41.8 |
| 5 (CH) | 43.2 |
| 6 (CH2) | 21 |
| 7 (CH2) | 26 |
| 8 (C) | 135.1 |
| 9 (C) | 134.4 |
| 10 (C) | 36.9 |
| 11 (CH2) | 17.8 |
| 12 (CH2) | 31.2 |
| 13 (C) | 44.8 |
| 14 (C) | 50.2 |
| 15 (CH2) | 30.9 |
| 16 (CH2) | 28.4 |
| 17 (CH) | 50.7 |
| 18 (CH3) | 15.4 |
| 19 (CH3) | 18.9 |
| 20 (CH) | 33.4 |
| 21 (CH3) | 19.2 |
| 22 (CH2) | 50.5 |
| 23 (C) | 213 |
| 24 (CH2) | 52.3 |
| 25 (CH) | 24.6 |
| 26 (CH3) | 21.9 |
| 27 (CH3) | 21.8 |
| 28 (CH2) | 69 |
| 29 (CH3) | 12.4 |
| 30 (CH3) | 23.5 |
