Spektraris NMR
Scoparasin A
Common Name: Scoparasin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H35NO8/c1-16-7-6-8-21-24(31)18(3)17(2)23-22(15-19-9-11-20(36-5)12-10-19)30-26(33)29(21,23)38-27(34)37-14-13-28(4,35)25(16)32/h6,8-14,16,21-24,31,35H,7,15H2,1-5H3,(H,30,33)/b8-6+,14-13+/t16-,21+,22+,23+,24-,28-,29-/m1/s1
InChIKey: InChIKey=UKXQRSOMKIGRCJ-ARUIDJEZSA-N
Formula: C29H35N1O8
Molecular Weight: 525.59125
Exact Mass: 525.236267
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Pongcharoen, W., Rukachaisirikul, V., Phongpaichit, S., Rungjindamai, N., Sakayaroj, J. J Nat Prod (2006) 69, 856-8
Species:
Notes: Family : Alkaloids, Type : Isoindols; 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 (C) | 169.9 |
| 3 (CH) | 59.2 |
| 4 (CH) | 48.2 |
| 5 (C) | 125.4 |
| 6 (C) | 131.7 |
| 7 (CH) | 70 |
| 8 (CH) | 50 |
| 9 (C) | 86.2 |
| 10 (CH2) | 43.2 |
| 11 (CH3) | 17.7 |
| 12 (CH3) | 13.9 |
| 13 (CH) | 129.4 |
| 14 (CH) | 133.6 |
| 15 (CH2) | 39 |
| 16 (CH) | 40.9 |
| 17 (C) | 211.5 |
| 18 (C) | 76.6 |
| 19 (CH) | 120.5 |
| 20 (CH) | 142.5 |
| 22 (C) | 149 |
| 24 (CH3) | 20.2 |
| 25 (CH3) | 24.6 |
| 26 (C) | 128.6 |
| 27 (CH) | 130.3 |
| 28 (CH) | 114.3 |
| 29 (C) | 158.7 |
| 30 (CH) | 114.3 |
| 31 (CH) | 130.3 |
| 29a (CH3) | 55.3 |
