Spektraris NMR
Ageline B
Common Name: Ageline B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H41N6O2/c1-21(13-17-37-20-36(5)28-26(37)27(32)34-19-35-28)11-14-30(3)22(2)12-15-31(4)23(8-6-10-25(30)31)18-39-29(38)24-9-7-16-33-24/h7-9,13,16,19,22,25H,6,10-12,14-15,17-18H2,1-5H3,(H2-,32,33,34,35,38)/q+1/p+1/b21-13+/t22-,25-,30+,31-/m0/s1
InChIKey: InChIKey=OTFBGBXLSNDNNX-ASNXGRPXSA-O
Formula: C31H42N6O2
Molecular Weight: 530.705593
Exact Mass: 530.336925
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Fu, X., Schmitz, F.J., Tanner, R.S., Kelly-Borges, M. J Nat Prod (1998) 61, 548-50
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) | 16.8 |
| 2 (CH2) | 23.3 |
| 3 (CH) | 127.7 |
| 4 (C) | 138.3 |
| 5 (C) | 35.7 |
| 6 (CH2) | 36.6 |
| 7 (CH2) | 28.4 |
| 8 (CH) | 36.8 |
| 9 (C) | 39.2 |
| 10 (CH) | 44.5 |
| 11 (CH2) | 35.5 |
| 12 (CH2) | 32.3 |
| 13 (C) | 146 |
| 14 (CH) | 115.2 |
| 15 (CH2) | 47.1 |
| 16 (CH3) | 16.9 |
| 17 (CH3) | 15.8 |
| 18 (CH2) | 64.8 |
| 19 (CH3) | 34.2 |
| 20 (CH3) | 17.1 |
| 2' (CH) | 155.4 |
| 4' (C) | 149 |
| 5' (C) | 109.2 |
| 6' (C) | 152.4 |
| 8' (C) | 141.3 |
| 10' (CH3) | 31.4 |
| 2'' (C) | 121.9 |
| 3'' (CH) | 114.8 |
| 4'' (CH) | 109.4 |
| 5'' (CH) | 124.2 |
| 6'' (C) | 160.1 |
