Spektraris NMR
Saquayamycin A1
Common Name: Saquayamycin A1
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H32O12/c1-13-18(32)6-7-22(42-13)43-28-14(2)41-20(10-19(28)33)15-4-5-16-23(25(15)35)26(36)17-8-9-30(39)12-29(3,38)11-21(34)31(30,40)24(17)27(16)37/h4-9,13-14,19-20,22,28,33,35,38-40H,10-12H2,1-3H3/t13-,14+,19+,20+,22-,28+,29-,30-,31-/m0/s1
InChIKey: InChIKey=XVKBERYQCGDFEY-ABMGXXCISA-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) | 204.8 |
| 2 (CH2) | 52.1 |
| 3 (C) | 76 |
| 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) | 158.1 |
| 9 (C) | 138.4 |
| 10 (CH) | 133.7 |
| 11 (CH) | 119.8 |
| 11a (C) | 130.4 |
| 12 (C) | 182 |
| 12a (C) | 138.2 |
| 12b (C) | 76.1 |
| 13 (CH3) | 30.3 |
| 1' (CH) | 71.1 |
| 2' (CH2) | 38.9 |
| 3' (CH) | 71.3 |
| 4' (CH) | 89.4 |
| 5' (CH) | 74.4 |
| 6' (CH3) | 18.4 |
| 1'' (CH) | 95.2 |
| 2'' (CH) | 142.1 |
| 3'' (CH) | 127.3 |
| 4'' (C) | 195.1 |
| 5'' (CH) | 71.6 |
| 6'' (CH3) | 15.2 |
