Spektraris NMR
Solaverbascine 3b-O-chacotrioside
Common Name: Solaverbascine 3b-O-chacotrioside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30?,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45+/m1/s1
InChIKey: InChIKey=MBWUSSKCCUMJHO-QYEYCNDKSA-N
Formula: C45H73N1O15
Molecular Weight: 868.060607
Exact Mass: 867.498021
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Weissenberg, M. Phytochemistry (2001) 58, 501-8
Species:
Notes: Family : Steroids, Type : Spirostanes; 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) | 37.53 |
| 2 (CH2) | 30.21 |
| 3 (CH) | 78.17 |
| 4 (CH2) | 39.01 |
| 5 (C) | 140.84 |
| 6 (CH) | 122.02 |
| 7 (CH2) | 32.28 |
| 8 (CH) | 32.21 |
| 9 (CH) | 50.55 |
| 10 (C) | 37.06 |
| 11 (CH2) | 21.13 |
| 12 (CH2) | 40.44 |
| 13 (C) | 42.75 |
| 14 (CH) | 55.2 |
| 15 (CH2) | 35.62 |
| 16 (CH) | 71.21 |
| 17 (CH) | 59.23 |
| 18 (CH3) | 13.48 |
| 19 (CH3) | 19.42 |
| 20 (CH) | 37.06 |
| 21 (CH3) | 17.19 |
| 22 (C) | 62.67 |
| 23 (CH2) | 28.92 |
| 24 (CH2) | 34.33 |
| 25 (CH) | 31.93 |
| 26 (CH2) | 54.73 |
| 27 (CH3) | 19.7 |
| 1' (CH) | 100.31 |
| 2' (CH) | 77.97 |
| 3' (CH) | 77.81 |
| 4' (CH) | 78.73 |
| 5' (CH) | 76.93 |
| 6' (CH2) | 61.35 |
| 1'' (CH) | 102.94 |
| 2'' (CH) | 73.75 |
| 3'' (CH) | 72.54 |
| 4'' (CH) | 74.15 |
| 5'' (CH) | 69.53 |
| 6'' (CH3) | 18.5 |
| 1''' (CH) | 102.03 |
| 2''' (CH) | 72.75 |
| 3''' (CH) | 72.84 |
| 4''' (CH) | 73.93 |
| 5''' (CH) | 70.45 |
| 6''' (CH3) | 18.65 |
