Spektraris NMR
2a,3b,19a-Trihydroxyurs-12-ene-23,28-dioic acid-23-methyl ester-28-O-(6'-O-methyl-b_D-glucopyranosyl) ester
Common Name: 2a,3b,19a-Trihydroxyurs-12-ene-23,28-dioic acid-23-methyl ester-28-O-(6'-O-methyl-b_D-glucopyranosyl) ester
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H60O12/c1-19-11-14-38(32(45)50-30-27(42)26(41)25(40)22(49-30)18-47-7)16-15-34(3)20(28(38)37(19,6)46)9-10-23-33(2)17-21(39)29(43)36(5,31(44)48-8)24(33)12-13-35(23,34)4/h9,19,21-30,39-43,46H,10-18H2,1-8H3/t19-,21-,22-,23-,24-,25-,26+,27-,28-,29+,30+,33-,34-,35-,36+,37-,38+/m1/s1
InChIKey: InChIKey=PGUPZDAKZBXHLT-VIRKBQBZSA-N
Formula: C38H60O12
Molecular Weight: 708.877268
Exact Mass: 708.408477
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Wang, B.G., Jia, Z.J. Phytochemistry (1998) 49, 185-8
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 (CH) | 68.3 |
| 3 (CH) | 80.6 |
| 4 (C) | 55.1 |
| 5 (CH) | 52.3 |
| 6 (CH2) | 21.3 |
| 7 (CH2) | 33 |
| 8 (C) | 40.5 |
| 9 (CH) | 47.9 |
| 10 (C) | 37.6 |
| 11 (CH2) | 24 |
| 12 (CH) | 127.9 |
| 13 (C) | 139.1 |
| 14 (C) | 41.9 |
| 15 (CH2) | 29 |
| 16 (CH2) | 25.9 |
| 17 (C) | 48.5 |
| 18 (CH) | 54.2 |
| 19 (C) | 72.3 |
| 20 (CH) | 41.9 |
| 21 (CH2) | 26.5 |
| 22 (CH2) | 38.4 |
| 23 (C) | 178.1 |
| 24 (CH3) | 13 |
| 25 (CH3) | 17.3 |
| 26 (CH3) | 17.1 |
| 27 (CH3) | 24.4 |
| 28 (C) | 176.9 |
| 29 (CH3) | 26.8 |
| 30 (CH3) | 16.5 |
| 1' (CH) | 95.5 |
| 2' (CH) | 73.8 |
| 3' (CH) | 77.8 |
| 4' (CH) | 71 |
| 5' (CH) | 78.7 |
| 6' (CH2) | 72.5 |
| 23a (CH3) | 51.7 |
| 6'a (CH3) | 59.1 |
