Spektraris NMR
Scoparasin B
Common Name: Scoparasin B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H37NO9/c1-16-7-6-8-20-24(32)28(4,36)17(2)22-21(15-18-9-11-19(37-5)12-10-18)30-25(33)29(20,22)39-26(34)38-14-13-27(3,35)23(16)31/h6,8-14,16-17,20-22,24,32,35-36H,7,15H2,1-5H3,(H,30,33)/b8-6+,14-13+/t16-,17+,20+,21+,22+,24+,27-,28-,29-/m1/s1
InChIKey: InChIKey=YXSYADYLBHSOLA-UQSCPDLSSA-N
Formula: C29H37N1O9
Molecular Weight: 543.606536
Exact Mass: 543.246832
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) | 170 |
| 3 (CH) | 53.8 |
| 4 (CH) | 48.1 |
| 5 (CH) | 35.8 |
| 6 (C) | 57.3 |
| 7 (CH) | 60.6 |
| 8 (CH) | 45.9 |
| 9 (C) | 87 |
| 10 (CH2) | 44.2 |
| 11 (CH3) | 13.2 |
| 12 (CH3) | 19.7 |
| 13 (CH) | 128.5 |
| 14 (CH) | 131.5 |
| 15 (CH2) | 39.1 |
| 16 (CH) | 40.8 |
| 17 (C) | 211.7 |
| 18 (C) | 77 |
| 19 (CH) | 120.4 |
| 20 (CH) | 142.2 |
| 22 (C) | 149.4 |
| 24 (CH3) | 20.1 |
| 25 (CH3) | 24.4 |
| 26 (C) | 127.9 |
| 27 (CH) | 130.5 |
| 28 (CH) | 114.3 |
| 29 (C) | 158.9 |
| 30 (CH) | 114.3 |
| 31 (CH) | 130.5 |
| 29a (CH3) | 55.3 |
