Spektraris NMR
Cimiracemosides O
Common Name: Cimiracemosides O
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H58O12/c1-18-13-39(31-36(8,50-31)32(44)51-39)49-21-14-34(6)24-10-9-23-33(4,5)25(48-30-29(43)28(42)22(16-45-30)46-19(2)40)11-12-37(23)17-38(24,37)15-26(47-20(3)41)35(34,7)27(18)21/h18,21-32,42-44H,9-17H2,1-8H3/t18-,21+,22-,23+,24+,25+,26-,27?,28+,29-,30+,31-,32?,34+,35-,36+,37-,38+,39-/m1/s1
InChIKey: InChIKey=PGTPUTFNHDMKJT-CDIVPSCASA-N
Formula: C39H58O12
Molecular Weight: 718.872123
Exact Mass: 718.392827
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Chen, S.N., Fabricant, D.S., Lu, Z.Z., Fong, H.H., Farnsworth, N.R. J Nat Prod (2002) 65, 1391-7
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cycloartanes; 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) | 31.9 |
| 2 (CH2) | 29.5 |
| 3 (CH) | 88.2 |
| 4 (C) | 41.2 |
| 5 (CH) | 46.9 |
| 6 (CH2) | 20.4 |
| 7 (CH2) | 25.6 |
| 8 (CH) | 45.7 |
| 9 (C) | 20.1 |
| 10 (C) | 26.7 |
| 11 (CH2) | 36.7 |
| 12 (CH) | 77 |
| 13 (C) | 48.7 |
| 14 (C) | 47.8 |
| 15 (CH2) | 43.5 |
| 16 (CH) | 73 |
| 17 (CH) | 56.4 |
| 18 (CH3) | 13.5 |
| 19 (CH2) | 29.8 |
| 20 (CH) | 26 |
| 21 (CH3) | 21 |
| 22 (CH2) | 37.6 |
| 23 (C) | 105.8 |
| 24 (CH) | 63.4 |
| 25 (C) | 65.8 |
| 26 (CH) | 98.4 |
| 27 (CH3) | 13.1 |
| 28 (CH3) | 25.6 |
| 29 (CH3) | 19.5 |
| 30 (CH3) | 15.3 |
| 1' (CH) | 107.3 |
| 2' (CH) | 75.7 |
| 3' (CH) | 75 |
| 4' (CH) | 73.1 |
| 5' (CH2) | 63.2 |
| 12a (C) | 170.6 |
| 12b (CH3) | 21.6 |
| 4'a (C) | 170.6 |
| 4'b (CH3) | 20.9 |
