Spektraris NMR
Areptin A
Common Name: Areptin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H46O12/c1-8-15(2)27(36)43-26-24(41-19(6)34)23(35)25-29(7,21-12-20-9-10-37-28(20)42-21)16(3)11-22(40-18(5)33)30(25,13-38-17(4)32)31(26)14-39-31/h15-16,20-26,28,35H,8-14H2,1-7H3/t15?,16-,20-,21+,22+,23-,24-,25-,26+,28+,29-,30-,31-/m1/s1
InChIKey: InChIKey=MMLPTCVXPCYZCP-HHERFIPJSA-N
Formula: C31H46O12
Molecular Weight: 610.690947
Exact Mass: 610.298927
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Malakov, P.Y., Papanov, G.Y. Phytochemistry (1998) 49, 2443-7
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 (CH) | 66.8 |
| 2 (CH) | 70.2 |
| 3 (CH) | 76.8 |
| 4 (C) | 62.4 |
| 5 (C) | 44.8 |
| 6 (CH) | 69.3 |
| 7 (CH2) | 31.7 |
| 8 (CH) | 36.6 |
| 9 (C) | 42.3 |
| 10 (CH) | 49.9 |
| 11 (CH) | 84.9 |
| 12 (CH2) | 33 |
| 13 (CH) | 41.3 |
| 14 (CH2) | 32.5 |
| 15 (CH2) | 69.3 |
| 16 (CH) | 107.8 |
| 17 (CH3) | 16.5 |
| 18 (CH2) | 42.7 |
| 19 (CH2) | 61.7 |
| 20 (CH3) | 17.3 |
| 2a (C) | 170 |
| 2b (CH3) | 21 |
| 3a (C) | 175 |
| 3b (CH) | 41.9 |
| 3c (CH2) | 26.5 |
| 3d (CH3) | 11.4 |
| 3ba (CH3) | 14.1 |
| 6a (C) | 170.2 |
| 6b (CH3) | 21 |
| 19a (C) | 170.6 |
| 19b (CH3) | 21.1 |
