Dataset

Epifadin at 303 K in DMSO batch 1.hmbc

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

Epifadin at 303 K in DMSO batch 1.hmbcHTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p18.s88.d517
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source	https://nmrxiv.org/D517
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:06:07.128520
MetadataModified	2024-09-23T09:31:40.282359
MetadataPublished	2023-11-30 09:55:03

Field	Value
Measurement Technique	heteronuclear multiple bond 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 : 299.9986 K magnetic field strength : 16.447427710090917 Tesla number of scans : 60 scans nuclear magnetic resonance pulse sequence : hmbcgplpndqf Spectral Width : [15.9371873111473, 199.943975300728] number of data points : 13 points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
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