Spektraris NMR
2alpha,3beta,19alpha-Trihydroxyurs-12-ene-23,28-dioic acid
Common Name: 2alpha,3beta,19alpha-Trihydroxyurs-12-ene-23,28-dioic acid
Synonyms: 2alpha,3beta,19alpha-Trihydroxyurs-12-ene-23,28-dioic acid
CAS Registry Number:
InChI: InChI=1S/C30H46O7/c1-16-9-12-30(24(35)36)14-13-26(3)17(21(30)29(16,6)37)7-8-19-25(2)15-18(31)22(32)28(5,23(33)34)20(25)10-11-27(19,26)4/h7,16,18-22,31-32,37H,8-15H2,1-6H3,(H,33,34)(H,35,36)/t16-,18-,19-,20-,21-,22+,25-,26-,27-,28+,29-,30+/m1/s1
InChIKey: InChIKey=FYGSMJAMPMZYFS-LQXQUUHISA-N
Formula: C30H46O7
Molecular Weight: 518.683186
Exact Mass: 518.324354
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Gao F., Chen F., Tanaka T., Kasai R., Sato T., Tanaka O. Chem Pharm Bull (1985) 33, 37
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) | 48.1 |
| 2 (CH) | 68.6 |
| 3 (CH) | 80.9 |
| 4 (C) | 54.7 |
| 5 (CH) | 52.2 |
| 6 (CH2) | 21.4 |
| 7 (CH2) | 33.3 |
| 8 (C) | 40.5 |
| 9 (CH) | 48.1 |
| 10 (C) | 38.5 |
| 11 (CH2) | 24.2 |
| 12 (CH) | 127.7 |
| 13 (C) | 139.9 |
| 14 (C) | 42 |
| 15 (CH2) | 29.1 |
| 16 (CH2) | 26.3 |
| 17 (C) | 48.6 |
| 18 (CH) | 54.7 |
| 19 (C) | 72.7 |
| 20 (CH) | 42 |
| 21 (CH2) | 27.1 |
| 22 (CH2) | 38.5 |
| 23 (C) | 180.6 |
| 24 (CH3) | 13.4 |
| 25 (CH3) | 17.3 |
| 26 (CH3) | 17.1 |
| 27 (CH3) | 24.7 |
| 28 (C) | 180 |
| 29 (CH3) | 27.1 |
| 30 (CH3) | 16.8 |
