Spektraris NMR
Urginin
Common Name: Urginin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C42H62O17/c1-18-28(45)30(47)32(49)37(54-18)59-36-34(51)39(55-19(2)35(36)58-38-33(50)31(48)29(46)26(16-43)57-38)56-22-9-12-40(3)21(15-22)6-7-25-24(40)10-13-41(4)23(11-14-42(25,41)52)20-5-8-27(44)53-17-20/h5,8,15,17-19,22-26,28-39,43,45-52H,6-7,9-14,16H2,1-4H3/t18-,19-,22-,23+,24-,25+,26+,28-,29+,30+,31-,32+,33+,34+,35-,36-,37-,38-,39-,40-,41+,42-/m0/s1
InChIKey: InChIKey=VZARJLMRDRMOAU-FYEZBVCASA-N
Formula: C42H62O17
Molecular Weight: 838.933118
Exact Mass: 838.398701
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Pohl, T., Koorbanally, C., Crouch, N.R., Mulholland, D.A. Phytochemistry (2001) 58, 557-61
Species:
Notes: Family : Steroids, Type : nor-Cholanes, Group : Bufanolides; 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 (CH2) | 35.48 |
| 2 (CH2) | 27.07 |
| 3 (CH) | 74 |
| 4 (CH) | 120.4 |
| 5 (C) | 147.31 |
| 6 (CH2) | 32.41 |
| 7 (CH2) | 28.7 |
| 8 (CH) | 42.22 |
| 9 (CH) | 50.38 |
| 10 (C) | 37.51 |
| 11 (CH2) | 21.37 |
| 12 (CH2) | 40.57 |
| 13 (C) | 48.51 |
| 14 (C) | 84.62 |
| 15 (CH2) | 32.12 |
| 16 (CH2) | 28.94 |
| 17 (CH) | 50.93 |
| 18 (CH3) | 16.24 |
| 19 (CH3) | 18.46 |
| 20 (C) | 123.78 |
| 21 (CH) | 149.2 |
| 22 (CH) | 148.13 |
| 23 (CH) | 114.26 |
| 24 (C) | 163.6 |
| 1' (CH) | 99.54 |
| 2' (CH) | 71.44 |
| 3' (CH) | 80.4 |
| 4' (CH) | 77.01 |
| 5' (CH) | 67.85 |
| 6' (CH3) | 17.28 |
| 1'' (CH) | 103.31 |
| 2'' (CH) | 70.86 |
| 3'' (CH) | 71.06 |
| 4'' (CH) | 72.85 |
| 5'' (CH) | 69.05 |
| 6'' (CH3) | 16.93 |
| 1''' (CH) | 103.16 |
| 2''' (CH) | 74.06 |
| 3''' (CH) | 76.7 |
| 4''' (CH) | 70.7 |
| 5''' (CH) | 76.7 |
| 6''' (CH2) | 61.97 |
