Spektraris NMR
Withacoagulins D
Common Name: Withacoagulins D
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O7/c1-16-14-22(35-23(31)18(16)15-29)26(4,32)28(34)13-12-27(33)20-9-8-17-6-5-7-21(30)25(17,3)19(20)10-11-24(27,28)2/h5,7-8,19-20,22,29,32-34H,6,9-15H2,1-4H3/t19-,20+,22+,24-,25-,26-,27+,28+/m0/s1
InChIKey: InChIKey=NOFNARPLYQSKHE-WEJNEFSASA-N
Formula: C28H38O7
Molecular Weight: 486.598188
Exact Mass: 486.261754
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Huang, C.F., Ma, L., Sun, L.J., Ali, M., Arfan, M., Liu, J.W., Hu, L.H. Chem Biodiversity (2009) 6, 1415-26
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) | 204 |
| 2 (CH) | 127.9 |
| 3 (CH) | 145.7 |
| 4 (CH2) | 33.6 |
| 5 (C) | 134.9 |
| 6 (CH) | 125.2 |
| 7 (CH2) | 25.4 |
| 8 (CH) | 36.6 |
| 9 (CH) | 36.5 |
| 10 (C) | 51.2 |
| 11 (CH2) | 22.7 |
| 12 (CH2) | 27.6 |
| 13 (C) | 52 |
| 14 (C) | 86.1 |
| 15 (CH2) | 33.6 |
| 16 (CH2) | 34.5 |
| 17 (C) | 88.4 |
| 18 (CH3) | 19 |
| 19 (CH3) | 18.9 |
| 20 (C) | 77.7 |
| 21 (CH3) | 19.9 |
| 22 (CH) | 80.9 |
| 23 (CH2) | 33 |
| 24 (C) | 155 |
| 25 (C) | 126.7 |
| 26 (C) | 166.4 |
| 27 (CH2) | 56 |
| 28 (CH3) | 20 |
