Spektraris NMR
Singardin
Common Name: Singardin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H48O12/c1-19(2)21-7-9-37-31(49-37)29(17-35(5)15-25(41)27(47-35)13-23(39)11-21)46-34(44)38-10-8-22(20(3)4)12-24(40)14-28-26(42)16-36(6,48-28)18-30(32(38)50-38)45-33(37)43/h21-22,27-32H,1,3,7-18H2,2,4-6H3/t21-,22-,27-,28+,29+,30+,31-,32+,35-,36+,37-,38-/m0/s1
InChIKey: InChIKey=JPXGEATUXBZSBO-WNDHAHBASA-N
Formula: C38H48O12
Molecular Weight: 696.781979
Exact Mass: 696.314577
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - El Sayed, K.A., Hamann, M.T. J Nat Prod (1996) 59, 687-9
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Cembranes; 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 (CH) | 39.8 |
| 2 (CH2) | 49.6 |
| 3 (C) | 208.3 |
| 4 (CH2) | 43.8 |
| 5 (CH) | 78 |
| 6 (C) | 211.8 |
| 7 (CH2) | 50.9 |
| 8 (C) | 79.4 |
| 9 (CH2) | 40.5 |
| 10 (CH) | 78.1 |
| 11 (CH) | 63.1 |
| 12 (C) | 62 |
| 13 (CH2) | 21.3 |
| 14 (CH2) | 25.6 |
| 15 (C) | 145.3 |
| 16 (CH2) | 112.9 |
| 17 (CH3) | 18.6 |
| 19 (CH3) | 28.4 |
| 20 (C) | 172.2 |
| 1' (CH) | 40.7 |
| 2' (CH2) | 48.2 |
| 3' (C) | 207.5 |
| 4' (CH2) | 44.6 |
| 5' (CH) | 75.8 |
| 6' (C) | 213.6 |
| 7' (CH2) | 49.8 |
| 8' (C) | 79 |
| 9' (CH2) | 42.3 |
| 10' (CH) | 75 |
| 11' (CH) | 62.6 |
| 12' (C) | 60.6 |
| 13' (CH2) | 21.2 |
| 14' (CH2) | 26.8 |
| 15' (C) | 145.8 |
| 16' (CH2) | 112.5 |
| 17' (CH3) | 18.7 |
| 19' (CH3) | 25.5 |
| 20' (C) | 172.3 |
