Spektraris NMR
(6S)-Hydroxy-25-methoxy-29-nor-3,4-seco-cycloart-4(30),23-dien-3-oic acid methyl ester
Common Name: (6S)-Hydroxy-25-methoxy-29-nor-3,4-seco-cycloart-4(30),23-dien-3-oic acid methyl ester
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H50O4/c1-9-22-24(32)19-25-29(6)15-12-23(21(2)11-10-14-27(3,4)35-8)28(29,5)17-18-31(25)20-30(22,31)16-13-26(33)34-7/h9-10,14,21-25,32H,1,11-13,15-20H2,2-8H3/b14-10+/t21-,22-,23-,24+,25+,28-,29+,30-,31+/m1/s1
InChIKey: InChIKey=DMOVFWVMOKYNBH-CWVNQKTKSA-N
Formula: C31H50O4
Molecular Weight: 486.72747
Exact Mass: 486.37091
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Lee, D., Cuendet, M., Axelrod, F., Chavez, P.I., Fong, H.H.S., Pezzuto, J.M., Kinghorn, A.D. Tetrahedron (2001) 57, 7107-12
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Cycloartanes; 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) | 28.8 |
| 2 (CH2) | 31.2 |
| 3 (C) | 173.7 |
| 4 (CH) | 139 |
| 5 (CH) | 51.7 |
| 6 (CH) | 70.6 |
| 7 (CH2) | 33.2 |
| 8 (CH) | 47.3 |
| 9 (C) | 23.5 |
| 10 (C) | 30 |
| 11 (CH2) | 26.4 |
| 12 (CH2) | 32.4 |
| 13 (C) | 44.8 |
| 14 (C) | 48.4 |
| 15 (CH2) | 35.5 |
| 16 (CH2) | 27.8 |
| 17 (CH) | 51.8 |
| 18 (CH3) | 18.2 |
| 19 (CH2) | 29.4 |
| 20 (CH) | 35.9 |
| 21 (CH3) | 18 |
| 22 (CH2) | 38.9 |
| 23 (CH) | 128.2 |
| 24 (CH) | 136.4 |
| 25 (C) | 74.6 |
| 26 (CH3) | 25.4 |
| 27 (CH3) | 25.9 |
| 29 (CH2) | 118.3 |
| 30 (CH3) | 19.2 |
| 3a (CH3) | 51.2 |
| 25a (CH3) | 49.9 |
