Spektraris NMR
CHEMBL1269326
Common Name: CHEMBL1269326
Synonyms: CHEMBL1269326
CAS Registry Number:
InChI: InChI=1S/C36H58O9/c1-18(2)19-8-13-36(31(42)43)15-14-34(6)20(25(19)36)16-21(38)29-33(5)11-10-24(32(3,4)23(33)9-12-35(29,34)7)45-30-28(41)27(40)26(39)22(17-37)44-30/h19-30,37-41H,1,8-17H2,2-7H3,(H,42,43)/t19-,20+,21+,22+,23-,24+,25+,26+,27-,28+,29+,30-,33-,34+,35+,36-/m0/s1
InChIKey: InChIKey=WRJZIYSNFOGUAQ-ZEJDLYSXSA-N
Formula: C36H58O9
Molecular Weight: 634.8417
Exact Mass: 634.408083
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Chang, S.Y., Yook, C.S., Nohara, T. Phytochemistry (1999) 50, 1369-74
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 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) | 36.2 |
| 2 (CH2) | 21.9 |
| 3 (CH) | 81.5 |
| 4 (C) | 37.9 |
| 5 (CH) | 50.6 |
| 6 (CH2) | 18.4 |
| 7 (CH2) | 35.7 |
| 8 (C) | 42.7 |
| 9 (CH) | 55.9 |
| 10 (C) | 39.7 |
| 11 (CH) | 69.9 |
| 12 (CH2) | 38.3 |
| 13 (CH) | 37.7 |
| 14 (C) | 42.9 |
| 15 (CH2) | 30.2 |
| 16 (CH2) | 32.9 |
| 17 (C) | 56.6 |
| 18 (CH) | 49.4 |
| 19 (CH) | 47.5 |
| 20 (C) | 150.9 |
| 21 (CH2) | 31.3 |
| 22 (CH2) | 37.4 |
| 23 (CH3) | 29.9 |
| 24 (CH3) | 23 |
| 25 (CH3) | 16.8 |
| 26 (CH3) | 17.6 |
| 27 (CH3) | 14.8 |
| 28 (C) | 178.9 |
| 29 (CH2) | 110.1 |
| 30 (CH3) | 19.6 |
| 1' (CH) | 101.9 |
| 2' (CH) | 75.1 |
| 3' (CH) | 78.9 |
| 4' (CH) | 72.2 |
| 5' (CH) | 78.2 |
| 6' (CH2) | 63.2 |
