Spektraris NMR
Saquayamycin B1
Common Name: Saquayamycin B1
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H32O12/c1-12-17(32)8-20-28(41-12)43-27-13(2)40-18(9-19(27)42-20)14-4-5-15-22(24(14)34)25(35)16-6-7-30(38)11-29(3,37)10-21(33)31(30,39)23(16)26(15)36/h4-7,12-13,18-20,27-28,34,37-39H,8-11H2,1-3H3/t12-,13+,18+,19+,20-,27+,28-,29-,30-,31-/m0/s1
InChIKey: InChIKey=CTSPXNCFVRSKKD-AYIWFLJGSA-N
Formula: C31H32O12
Molecular Weight: 596.579776
Exact Mass: 596.189376
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Uchida, T., Imoto, M., Watanabe, Y., Miura, K., Dobashi, T., Matsuda, N., Sawa, T., Naganawa, H., Hamada, M., Takeuchi, T. J Antibiot (1985) 38, 1171-81
Species:
Notes: Family : Aromatics, Type : Anthraquinones, Group : Angucyclines; 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) | 204.7 |
| 2 (CH2) | 52.1 |
| 3 (C) | 75.99 |
| 4 (CH2) | 43.3 |
| 4a (C) | 80.5 |
| 5 (CH) | 144.3 |
| 6 (CH) | 117.5 |
| 6a (C) | 138.8 |
| 7 (C) | 188 |
| 7a (C) | 114 |
| 8 (C) | 158 |
| 9 (C) | 138 |
| 10 (CH) | 133.8 |
| 11 (CH) | 119.8 |
| 11a (C) | 130.4 |
| 12 (C) | 182 |
| 12a (C) | 138.2 |
| 12b (C) | 76.04 |
| 13 (CH3) | 30.3 |
| 1' (CH) | 71.5 |
| 2' (CH2) | 36.7 |
| 3' (CH) | 76.8 |
| 4' (CH) | 74.5 |
| 5' (CH) | 74.6 |
| 6' (CH3) | 17.5 |
| 1'' (CH) | 91.4 |
| 2'' (CH) | 71.2 |
| 3'' (CH2) | 40 |
| 4'' (C) | 207.6 |
| 5'' (CH) | 77.7 |
| 6'' (CH3) | 16.2 |
