Dataset

Epifadin at 303 K in DMSO batch 2.hsqc

Epifadin-sample dissolved in DMSO-d6 and recorded at 303 K at 700 MHz (1H), 175 MHz (13C)

Chemical Info

molecular Image
InChI InChI=1S/C46H53N7O12/c1-28(17-11-7-5-3-2-4-6-8-16-22-36(54)40-41(60)32(26-38(56)57)50-46(40)65)49-43(62)34(25-37(48)55)52-45(64)35(27-39(58)59)53-44(63)33(24-30-20-14-10-15-21-30)51-42(61)31(47)23-29-18-12-9-13-19-29/h2-5,7,9-22,31-35,40H,6,8,23-27,47H2,1H3,(H2,48,55)(H,49,62)(H,50,65)(H,51,61)(H,52,64)(H,53,63)(H,56,57)(H,58,59)/b4-2+,5-3+,11-7+,22-16+,28-17+/t31-,32?,33+,34+,35-,40?/m0/s1
SMILES C/C(=C\C=C\C=C\C=C\CC/C=C/C(=O)C1C(=O)NC(CC(=O)O)C1=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC1=CC=CC=C1
InChI Key MQVOIJBOGSAGIE-KQJIHHCBSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p18.s87.d513
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D513
Version
Author
Maintainer
Language english
MetadataCreated 2024-04-22T16:06:54.683116
MetadataModified 2025-02-03T15:39:56.100086
MetadataPublished 2023-11-30 09:55:03
Related Molecule
  • nfdi4chem-mol8439 (Unknown Molecule)
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : 1H , 13C

    NMR spectrum by dimensionality : 2

    NMR probe : Z135421_0007 (CPP TCI 700S3 H&F-C/N-D-05 Z)

    Temperature : 302.9983 K

    irradiation frequency : 700.29 MHz , 176.088060558 MHz

    magnetic field strength : 16.447427710090917 Tesla

    number of scans : 32 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3

    Spectral Width : 15.9372000608372 , 165.074152561057

    number of data points : 26 points

    relaxation time measurement : 2 seconds

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