Spektraris NMR
Indicanine B
Common Name: Indicanine B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C21H18O6/c1-21(2)9-8-13-14(27-21)10-15-17(19(13)25-3)18(23)16(20(24)26-15)11-4-6-12(22)7-5-11/h4-10,22-23H,1-3H3
InChIKey: InChIKey=IZLQAVHJIQJAND-UHFFFAOYSA-N
Formula: C21H18O6
Molecular Weight: 366.364817
Exact Mass: 366.110338
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Waffo, A.K., Azebaze, G.A., Nkengfack, A.E., Fomum, Z.T., Meyer, M., Bodo, B., van Heerden, F.R. Phytochemistry (2000) 53, 981-5
Species:
Notes: Family : Chromans, Type : Coumarins, Group : Pyranocoumarins; 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) | 160.3 |
| 3 (C) | 103.3 |
| 4 (C) | 161.5 |
| 5 (C) | 156.3 |
| 6 (C) | 110 |
| 7 (C) | 156.4 |
| 8 (CH) | 100.2 |
| 9 (C) | 152.7 |
| 10 (C) | 102.5 |
| 1' (C) | 122 |
| 2' (CH) | 132 |
| 3' (CH) | 114.5 |
| 4' (C) | 153.4 |
| 5' (CH) | 114.5 |
| 6' (CH) | 132 |
| 2'' (C) | 77.5 |
| 3'' (CH) | 131.2 |
| 4'' (CH) | 115.1 |
| 5'' (CH3) | 27.6 |
| 6'' (CH3) | 27.6 |
| 5a (CH3) | 64.2 |
