Spektraris NMR
Sanguidiogenin E
Common Name: Sanguidiogenin E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C60H90O13/c1-31-17-22-60(47(69)70)28-25-53(7)33(41(60)58(31,12)72)14-16-37-50(4)29-34(61)42(63)56(10,38(50)18-20-55(37,53)9)48(71)73-44-35(62)30-51(5)36-15-13-32-40-43(64)49(2,3)23-26-59(40,46(67)68)27-24-52(32,6)54(36,8)21-19-39(51)57(44,11)45(65)66/h13-14,31,34-44,61-64,72H,15-30H2,1-12H3,(H,65,66)(H,67,68)(H,69,70)/t31-,34-,35-,36-,37-,38-,39-,40?,41-,42-,43+,44-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,60+/m1/s1
InChIKey: InChIKey=WSUIQTSBJJLZIP-XEDDERJRSA-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) | 43.8 |
| 2 (CH) | 66.5 |
| 3 (CH) | 75 |
| 4 (C) | 50.8 |
| 5 (CH) | 49.7 |
| 6 (CH2) | 21.7 |
| 7 (CH2) | 33.5 |
| 8 (C) | 41.1 |
| 9 (CH) | 47.1 |
| 10 (C) | 39.3 |
| 11 (CH2) | 24.3 |
| 12 (CH) | 128.4 |
| 13 (C) | 140.2 |
| 14 (C) | 42.2 |
| 15 (CH2) | 29.1 |
| 16 (CH2) | 26.2 |
| 17 (C) | 48.4 |
| 18 (CH) | 54.9 |
| 19 (C) | 72.7 |
| 20 (CH) | 42.6 |
| 21 (CH2) | 27 |
| 22 (CH2) | 38.6 |
| 23 (CH3) | 25.8 |
| 24 (C) | 178.2 |
| 25 (CH3) | 17.2 |
| 26 (CH3) | 16.7 |
| 27 (CH3) | 25 |
| 28 (C) | 181.5 |
| 29 (CH3) | 27.1 |
| 30 (CH3) | 16.8 |
| 1' (CH2) | 44.1 |
| 2' (CH) | 65.6 |
| 3' (CH) | 79.2 |
| 4' (C) | 49.3 |
| 5' (C) | 51.3 |
| 6' (CH2) | 20.7 |
| 7' (CH2) | 34.1 |
| 8' (C) | 40.4 |
| 9' (CH) | 48.2 |
| 10' (C) | 39.4 |
| 11' (CH2) | 24.4 |
| 12' (CH) | 123.1 |
| 13' (C) | 145.4 |
| 14' (C) | 42.5 |
| 15' (CH2) | 29.2 |
| 16' (CH2) | 28.6 |
| 17' (C) | 46.2 |
| 18' (CH) | 44.8 |
| 19' (CH) | 81.4 |
| 20' (C) | 35.8 |
| 21' (CH2) | 29.5 |
| 22' (CH2) | 33.7 |
| 23' (CH3) | 25.7 |
| 24' (C) | 181 |
| 25' (CH3) | 13.9 |
| 26' (CH3) | 17.6 |
| 27' (CH3) | 26.1 |
| 28' (C) | 181.6 |
| 29' (CH3) | 28.6 |
| 30' (CH3) | 24.9 |
