Spektraris NMR
Coagulin N
Common Name: Coagulin N
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C34H48O12/c1-15-10-24(45-28(41)16(15)2)32(5)33(42)13-23(37)34(46-32)20-7-6-17-11-18(43-29-27(40)26(39)25(38)21(14-35)44-29)12-22(36)31(17,4)19(20)8-9-30(33,34)3/h6,18-21,23-27,29,35,37-40,42H,7-14H2,1-5H3/t18-,19+,20-,21-,23+,24-,25-,26+,27-,29-,30-,31+,32-,33+,34+/m1/s1
InChIKey: InChIKey=ANASGKSCMVYISY-NDLPJMTCSA-N
Formula: C34H48O12
Molecular Weight: 648.739036
Exact Mass: 648.314577
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Atta ur, R., Choudhary, M.I., Yousaf, M., Gul, W., Qureshi, S. Chem Pharm Bull (1998) 46, 1853-6
Species:
Notes: Family : Steroids, Type : Ergostanes, Group : Withanolides; 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) | 211.2 |
| 2 (CH2) | 46.3 |
| 3 (CH) | 75.3 |
| 4 (CH2) | 38.3 |
| 5 (C) | 134.1 |
| 6 (CH) | 126.6 |
| 7 (CH2) | 35 |
| 8 (CH) | 32.7 |
| 9 (CH) | 36.1 |
| 10 (C) | 54.4 |
| 11 (CH2) | 22.5 |
| 12 (CH2) | 25.9 |
| 13 (C) | 53.3 |
| 14 (C) | 89.1 |
| 15 (CH) | 76.1 |
| 16 (CH2) | 47.9 |
| 17 (C) | 82.8 |
| 18 (CH3) | 19.8 |
| 19 (CH3) | 18.3 |
| 20 (C) | 79.2 |
| 21 (CH3) | 20 |
| 22 (CH) | 81.7 |
| 23 (CH2) | 32.5 |
| 24 (C) | 150.8 |
| 25 (C) | 121.3 |
| 26 (C) | 166.8 |
| 27 (CH3) | 12.4 |
| 28 (CH3) | 20.7 |
| 1' (CH) | 102.7 |
| 2' (CH) | 74.9 |
| 3' (CH) | 78.2 |
| 4' (CH) | 71.4 |
| 5' (CH) | 78.3 |
| 6' (CH2) | 62.5 |
