Spektraris NMR
Coagulin Q
Common Name: Coagulin Q
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C34H52O10/c1-16-12-26(44-30(40)17(16)2)34(5,41)24-9-8-21-20-7-6-18-13-19(42-31-29(39)28(38)27(37)23(15-35)43-31)14-25(36)33(18,4)22(20)10-11-32(21,24)3/h6,19-29,31,35-39,41H,7-15H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26-,27-,28+,29-,31-,32+,33+,34-/m1/s1
InChIKey: InChIKey=WSFLPTOSTIDHOC-PUBYPCKASA-N
Formula: C34H52O10
Molecular Weight: 620.771989
Exact Mass: 620.356048
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Atta ur, R., Shabbir, M., Yousaf, M., Qureshi, S., e-Shahwar, D., Naz, A., Choudhary, M.I. Phytochemistry (1999) 52, 1361-4
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 (CH) | 71 |
| 2 (CH2) | 37.8 |
| 3 (CH) | 72.2 |
| 4 (CH2) | 39.3 |
| 5 (C) | 138.6 |
| 6 (CH) | 122.8 |
| 7 (CH2) | 31.4 |
| 8 (CH) | 31.2 |
| 9 (CH) | 40.5 |
| 10 (C) | 52.4 |
| 11 (CH2) | 19.6 |
| 12 (CH2) | 36.5 |
| 13 (C) | 54.1 |
| 14 (CH) | 56 |
| 15 (CH2) | 23.6 |
| 16 (CH2) | 30 |
| 17 (CH) | 54 |
| 18 (CH3) | 13.5 |
| 19 (CH3) | 19.1 |
| 20 (C) | 74 |
| 21 (CH3) | 19.5 |
| 22 (CH) | 80.9 |
| 23 (CH2) | 31.3 |
| 24 (C) | 150.3 |
| 25 (C) | 120 |
| 26 (C) | 165.7 |
| 27 (CH3) | 12.1 |
| 28 (CH3) | 20 |
| 1' (CH) | 100.8 |
| 2' (CH) | 73.4 |
| 3' (CH) | 76.7 |
| 4' (CH) | 70 |
| 5' (CH) | 76.6 |
| 6' (CH2) | 61.1 |
