(1R)-1-Isopropyl-3abeta,6-dimethyl-1,2,3,3a,4,7,8,8aalpha-octahydroazulene-1beta,3alpha,4beta,8alpha-tetraol 3-acetate 4-benzoate 8-[(2Z)-2-methyl-2-butenoate]

(1R)-1-Isopropyl-3abeta,6-dimethyl-1,2,3,3a,4,7,8,8aalpha-octahydroazulene-1beta,3alpha,4beta,8alpha-tetraol 3-acetate 4-benzoate 8-[(2Z)-2-methyl-2-butenoate]

Common Name: (1R)-1-Isopropyl-3abeta,6-dimethyl-1,2,3,3a,4,7,8,8aalpha-octahydroazulene-1beta,3alpha,4beta,8alpha-tetraol 3-acetate 4-benzoate 8-[(2Z)-2-methyl-2-butenoate]

Synonyms: (1R)-1-Isopropyl-3abeta,6-dimethyl-1,2,3,3a,4,7,8,8aalpha-octahydroazulene-1beta,3alpha,4beta,8alpha-tetraol 3-acetate 4-benzoate 8-[(2Z)-2-methyl-2-butenoate]

CAS Registry Number:

InChI: InChI=1S/C29H38O7/c1-8-19(5)26(31)35-22-14-18(4)15-23(36-27(32)21-12-10-9-11-13-21)28(7)24(34-20(6)30)16-29(33,17(2)3)25(22)28/h8-13,15,17,22-25,33H,14,16H2,1-7H3/b19-8-/t22-,23-,24-,25+,28-,29+/m0/s1

InChIKey: InChIKey=FEVCNFNUZYJNNU-FQIPTQIUSA-N

Formula: C29H38O7

Molecular Weight: 498.608924

Exact Mass: 498.261754

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Ahmed, A.A., Bishr, M.M., El-Shanawany, M.A., Attia, E.Z., Ross, S.A., Pare, P.W. Phytochemistry (2005) 66, 1680-4

Species:

Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Daucanes; 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 (C) 51.1
2 (CH) 79.7
3 (CH2) 39.3
4 (C) 85.6
5 (CH) 54.6
6 (CH) 68.9
7 (CH2) 41.2
8 (C) 127.3
9 (CH) 128.5
10 (CH) 75.8
11 (CH) 36.9
12 (CH3) 17.4
13 (CH3) 18.2
14 (CH3) 26.1
15 (CH3) 15.5
1' (C) 168.2
2' (C) 129.5
3' (CH) 140.1
4' (CH3) 16
5' (CH3) 20.5
1'' (C) 165.7
2'' (C) 131.5
3'' (CH) 129.5
4'' (CH) 128.5
5'' (CH) 133.2
6'' (CH) 128.5
7'' (CH) 129.5
2a (C) 170
2b (CH3) 20.9