Spektraris NMR
Pseudosanguidiogenin A
Common Name: Pseudosanguidiogenin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C60H90O13/c1-31-17-23-59(46(66)67)27-25-51(5)33(41(59)57(31,11)71)13-15-37-49(3)29-35(61)43(62)56(10,40(49)20-22-53(37,51)7)48(70)73-36-30-50(4)38-16-14-34-42-58(12,72)32(2)18-24-60(42,47(68)69)28-26-52(34,6)54(38,8)21-19-39(50)55(9,44(36)63)45(64)65/h13-14,31-32,35-44,61-63,71-72H,15-30H2,1-12H3,(H,64,65)(H,66,67)(H,68,69)/t31-,32-,35-,36-,37-,38-,39-,40-,41-,42?,43+,44-,49-,50-,51-,52-,53-,54-,55-,56+,57-,58-,59+,60+/m1/s1
InChIKey: InChIKey=QEUQHRHBFLOQNL-MMZJKZQRSA-N
Formula: C60H90O13
Molecular Weight: 1019.351086
Exact Mass: 1018.638143
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Liu, X., Shi, B.F., Yu, B. Tetrahedron (2004) 60, 11647-54
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Ursanes; 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) | 48.2 |
| 2 (CH) | 68.5 |
| 3 (CH) | 81 |
| 4 (C) | 55.3 |
| 5 (CH) | 52.7 |
| 6 (CH2) | 21.4 |
| 7 (CH2) | 33.2 |
| 8 (C) | 40.6 |
| 9 (CH) | 48.2 |
| 10 (C) | 38.7 |
| 11 (CH2) | 24.2 |
| 12 (CH) | 127.8 |
| 13 (C) | 140 |
| 14 (C) | 42.2 |
| 15 (CH2) | 29.3 |
| 16 (CH2) | 26.5 |
| 17 (C) | 48.3 |
| 18 (CH) | 54.6 |
| 19 (C) | 72.9 |
| 20 (CH) | 42.5 |
| 21 (CH2) | 27.1 |
| 22 (CH2) | 38.6 |
| 23 (C) | 180.1 |
| 24 (CH3) | 13.5 |
| 25 (CH3) | 17.5 |
| 26 (CH3) | 17.2 |
| 27 (CH3) | 24.7 |
| 28 (C) | 180.8 |
| 29 (CH3) | 27.3 |
| 30 (CH3) | 16.9 |
| 1' (CH2) | 39.9 |
| 2' (CH) | 72.4 |
| 3' (CH) | 72.4 |
| 4' (C) | 50 |
| 5' (C) | 49.1 |
| 6' (CH2) | 20.7 |
| 7' (CH2) | 34.1 |
| 8' (C) | 40.7 |
| 9' (CH) | 47.3 |
| 10' (C) | 39.5 |
| 11' (CH2) | 24.4 |
| 12' (CH) | 128.2 |
| 13' (C) | 140.1 |
| 14' (C) | 42.5 |
| 15' (CH2) | 29.4 |
| 16' (CH2) | 26.6 |
| 17' (C) | 48.5 |
| 18' (CH) | 54.7 |
| 19' (C) | 72.8 |
| 20' (CH) | 42.5 |
| 21' (CH2) | 27.1 |
| 22' (CH2) | 38.6 |
| 23' (CH3) | 25.2 |
| 24' (C) | 177.4 |
| 25' (CH3) | 15 |
| 26' (CH3) | 17.4 |
| 27' (CH3) | 24.6 |
| 28' (C) | 180.8 |
| 29' (CH3) | 27.3 |
| 30' (CH3) | 16.9 |
