Spektraris NMR
Scupontin A
Common Name: Scupontin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H46O12/c1-17-9-26(43-21(5)34)32(16-39-27(36)10-19(3)42-28(37)11-18(2)41-20(4)33)24(13-23(35)14-31(32)15-40-31)30(17,6)25-12-22-7-8-38-29(22)44-25/h7-8,17-19,22-26,29,35H,9-16H2,1-6H3/t17-,18-,19-,22-,23-,24-,25+,26+,29+,30+,31+,32+/m1/s1
InChIKey: InChIKey=LMCIEDDINVKNGF-MTDUQDFCSA-N
Formula: C32H46O12
Molecular Weight: 622.701683
Exact Mass: 622.298927
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Rodriguez, B., delaTorre, M.C., Jimeno, M.L., Bruno, M., Vassallo, N., Bondi, M., Piozzi, F., Servettaz, O. J Nat Prod (1997) 60, 348-55
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Clerodanes; 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) | 32.1 |
| 2 (CH) | 68.7 |
| 3 (CH2) | 41 |
| 4 (C) | 62.3 |
| 5 (C) | 44.2 |
| 6 (CH) | 71.9 |
| 7 (CH2) | 33.4 |
| 8 (CH) | 36.1 |
| 9 (C) | 39.9 |
| 10 (CH) | 44.5 |
| 11 (CH) | 84.2 |
| 12 (CH2) | 31.3 |
| 13 (CH) | 46 |
| 14 (CH) | 101.8 |
| 15 (CH) | 146.9 |
| 16 (CH) | 107.6 |
| 17 (CH3) | 16.4 |
| 18 (CH2) | 48.4 |
| 19 (CH2) | 62.3 |
| 20 (CH3) | 14.1 |
| 6a (C) | 170 |
| 6b (CH3) | 21.17 |
| 19a (C) | 169.7 |
| 19b (CH2) | 40.8 |
| 19c (CH) | 67.8 |
| 19d (C) | 170.6 |
| 19e (CH2) | 40.8 |
| 19f (CH) | 67.4 |
| 19g (C) | 169.4 |
| 19h (CH3) | 21.21 |
| 19i (CH3) | 19.87 |
| 19j (CH3) | 19.89 |
