Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C117H131N7O/c1-66-54-67(2)99(68(3)55-66)106-118-119-107(125-106)100-101(120-89-44-34-69(108(4,5)6)56-79(89)80-57-70(109(7,8)9)35-45-90(80)120)103(122-93-48-38-73(112(16,17)18)60-83(93)84-61-74(113(19,20)21)39-49-94(84)122)105(124-97-52-42-77(116(28,29)30)64-87(97)88-65-78(117(31,32)33)43-53-98(88)124)104(123-95-50-40-75(114(22,23)24)62-85(95)86-63-76(115(25,26)27)41-51-96(86)123)102(100)121-91-46-36-71(110(10,11)12)58-81(91)82-59-72(111(13,14)15)37-47-92(82)121/h34-65H,1-33H3
SMILES Cc1cc(C)c(c(c1)C)c1nnc(o1)c1c(n2c3ccc(cc3c3c2ccc(c3)C(C)(C)C)C(C)(C)C)c(n2c3ccc(cc3c3c2ccc(c3)C(C)(C)C)C(C)(C)C)c(c(c1n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C
InChI Key WXHMNOQIQWVVDD-UHFFFAOYSA-N
Molecular Formula C117H131N7O
Exact Mass 1651.338 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WXHMNOQIQWVVDD-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/WXHMNOQIQWVVDD-UHFFFAOYSA-N/CHMO0000595
Version
Author Martina Constanze Kämpfe
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-04-22
Related Molecule
  • 2-[2,3,4,5,6-pentakis(3,6-ditert-butylcarbazol-9-yl)phenyl]-5-(2,4,6-trimethylphenyl)-1,3,4-oxadiazole
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : Nov20-2021-braese

    date : 20211120

    starting time : 9.46

    label : CEL-196

    id : 86112

    Solvent : chloroform-D1 (CDCl3)

    temperature : 298 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : spect

    Version : 0

    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.