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(3aS,5S,7aR,9aR)-3-(Fluorenyl-9-methoxycarbonyl)-4-oxo-1,3a,4,5,6,7,7a,9a-octahydro-2H-3,4a-diazacyclopenta[f]azulene-5-carboxylic acid

View entire compound with spectra: 1 MS (GC)

(3aS,5S,7aR,9aR)-3-(Fluorenyl-9-methoxycarbonyl)-4-oxo-1,3a,4,5,6,7,7a,9a-octahydro-2H-3,4a-diazacyclopenta[f]azulene-5-carboxylic acid
SpectraBase Compound ID 7IPyxsAh9V3
InChI InChI=1S/C27H26N2O5/c30-25-24-16(9-10-17-11-12-23(26(31)32)29(17)25)13-14-28(24)27(33)34-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,16-17,22-24H,11-15H2,(H,31,32)/t16-,17-,23-,24-/m0/s1
InChIKey PMODFOUVCSUHEB-KTIFSJKTSA-N
Mol Weight 458.51 g/mol
Molecular Formula C27H26N2O5
Exact Mass 458.184172 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GGYcB3JEbBp
Name (3aS,5S,7aR,9aR)-3-(Fluorenyl-9-methoxycarbonyl)-4-oxo-1,3a,4,5,6,7,7a,9a-octahydro-2H-3,4a-diazacyclopenta[f]azulene-5-carboxylic acid
Appearance Yellowish solid
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C27H26N2O5
InChI InChI=1S/C27H26N2O5/c30-25-24-16(9-10-17-11-12-23(26(31)32)29(17)25)13-14-28(24)27(33)34-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,16-17,22-24H,11-15H2,(H,31,32)/t16-,17-,23-,24-/m0/s1
InChIKey PMODFOUVCSUHEB-KTIFSJKTSA-N
Instrument Name Finnigan MAT Incos 50 Galaxy
Ionization Type DIP-EI
Molecular Weight 458.514 g/mol
Optical Rotation [a]D20 = -135.5 (589 nm), -160.4 (546 nm), -318.3 (405 nm), -406.0 (365 nm), 334 nm (c = 0.86, MeOH)
SMILES OC([C@@]1(CC[C@]2(N1C([C@@]1([C@@](C=C2)(CCN1C(=O)OCC1c2c(cccc2)-c2c1cccc2)[H])[H])=O)[H])[H])=O
SPLASH splash10-004i-9800000000-492db419291135253e46
Source of Spectrum US20110034438A1
Thin-Layer Chromatography Rf = 0.16 (SiO2, CH2Cl2/MeOH, 9:1)
Wiley ID 1861650