Spektraris NMR
Secopenitrem B
Common Name: Secopenitrem B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H47NO6/c1-17(2)29-28(39)31-37(44-31)25(43-29)11-12-33(6)34(7)20(10-13-35(33,37)41)15-21-26-23(38-30(21)34)9-8-19-14-18(3)22-16-24(32(4,5)40)36(22,42)27(19)26/h8-9,20,22,24-25,28-29,31,38-42H,1,3,10-16H2,2,4-7H3/t20?,22-,24-,25+,28+,29-,31-,33-,34-,35+,36-,37+/m1/s1
InChIKey: InChIKey=BDXHPRZQQSUGAA-XCPNCJDWSA-N
Formula: C37H46N1O6
Molecular Weight: 600.765676
Exact Mass: 600.332513
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Rundberget T., Wilkins A.L. Phytochemistry (2002) 61, 979-85
Species:
Notes: Family : Alkaloids, Type : Indols; 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 |
|---|---|
| 2 (C) | 152 |
| 3 (C) | 116.3 |
| 4 (C) | 131.3 |
| 5 (C) | 129.7 |
| 6 (CH) | 121.1 |
| 7 (CH) | 109.3 |
| 8 (C) | 123.4 |
| 9 (C) | 138.9 |
| 10 (CH2) | 37.6 |
| 11 (C) | 149.2 |
| 12 (CH) | 36.5 |
| 13 (CH2) | 25.8 |
| 14 (CH) | 52.3 |
| 15 (C) | 37 |
| 16 (C) | 71.4 |
| 18 (CH2) | 29.4 |
| 19 (CH) | 49.9 |
| 20 (CH2) | 20.5 |
| 21 (CH2) | 30.2 |
| 22 (C) | 78 |
| 23 (C) | 65.8 |
| 24 (CH) | 61.8 |
| 25 (CH) | 64.7 |
| 26 (CH) | 73.6 |
| 28 (CH) | 71.5 |
| 29 (CH2) | 27.7 |
| 30 (CH2) | 27.4 |
| 31 (C) | 42.4 |
| 32 (C) | 52.6 |
| 33 (CH2) | 108.3 |
| 34 (CH3) | 26.5 |
| 35 (CH3) | 27.3 |
| 36 (CH3) | 19.5 |
| 37 (C) | 141.1 |
| 38 (CH2) | 112.3 |
| 39 (CH3) | 18.6 |
| 40 (CH3) | 15.6 |
