Spektraris NMR
Saptomycin C2
Common Name: Saptomycin C2
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C43H54N2O12/c1-12-13-14-20(2)28-17-27(47)33-21(3)15-25-34(41(33)57-28)40(51)36-35(38(25)49)29(55-31-16-26(44(8)9)37(48)22(4)52-31)18-30(39(36)50)56-32-19-43(7,45(10)11)42(23(5)53-32)54-24(6)46/h12-13,15,17-18,20,22-23,26,31-32,37,42,48,50H,14,16,19H2,1-11H3/b13-12-/t20?,22-,23+,26-,31+,32+,37-,42-,43+/m1/s1
InChIKey: InChIKey=DWKKWYGBZWEZRH-FPUFTWBWSA-N
Formula: C43H54N2O12
Molecular Weight: 790.89679
Exact Mass: 790.367675
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Abe, N., Enoki, N., Nakakita, Y., Uchida, H., Nakamura, T., Munekata, M. J Antibiot (1993) 46, 1536-49
Species:
Notes: Family : Aromatics, Type : Anthraquinones, Group : Pluramycins; 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) | 172.3 |
| 3 (CH) | 111.3 |
| 4 (C) | 179.3 |
| 4a (C) | 126.3 |
| 5 (C) | 149.6 |
| 6 (CH) | 126.7 |
| 6a (C) | 137.1 |
| 7 (C) | 183.6 |
| 7a (C) | 126.1 |
| 8 (C) | 140.5 |
| 9 (CH) | 132.3 |
| 10 (C) | 138.3 |
| 11 (C) | 159.3 |
| 11a (C) | 115.9 |
| 12 (C) | 188 |
| 12a (C) | 119.2 |
| 12b (C) | 156.4 |
| 13 (CH3) | 24.2 |
| 14 (CH) | 39 |
| 15 (CH3) | 17.6 |
| 16 (CH2) | 31.6 |
| 17 (CH) | 125.4 |
| 18 (CH) | 126.6 |
| 19 (CH3) | 12.9 |
| 1' (CH) | 75.3 |
| 2' (CH2) | 28.7 |
| 3' (CH) | 67.5 |
| 4' (CH) | 71.7 |
| 5' (CH) | 77.7 |
| 6' (CH3) | 18.9 |
| 1'' (CH) | 64.9 |
| 2'' (CH2) | 41.1 |
| 3'' (C) | 57.8 |
| 4'' (CH) | 76.9 |
| 5'' (CH) | 69.8 |
| 6'' (CH3) | 14.9 |
| 3'b (CH3) | 40.4 |
| 3'c (CH3) | 40.4 |
| 3''a (CH3) | 13.7 |
| 3''b (CH3) | 39.3 |
| 3''c (CH3) | 39.3 |
| 4''a (C) | 170.6 |
| 4''b (CH3) | 21.3 |
