Dataset

Pseudoxylallemycin B (5XHJ290).hsqc

Chemical Info

InChI	InChI=1S/C40H52N4O6/c1-9-11-21-49-31-17-13-29(14-18-31)25-33-39(47)43(7)36(24-28(5)6)38(46)42-34(26-30-15-19-32(20-16-30)50-22-12-10-2)40(48)44(8)35(23-27(3)4)37(45)41-33/h11-20,27-28,33-36H,1-2,21-26H2,3-8H3,(H,41,45)(H,42,46)
SMILES	C=C=CCOC1=CC=C(CC2NC(=O)C(CC(C)C)N(C)C(=O)C(CC3=CC=C(OCC=C=C)C=C3)NC(=O)C(CC(C)C)N(C)C2=O)C=C1
InChI Key	QWMKZQLCKVCIIN-UHFFFAOYSA-N
Molecular Formula	C40H52N4O6
Exact Mass	684.900 g/mol

Data and Resources

• Pseudoxylallemycin B (5XHJ290).hsqcHTML
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Metadata Information

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Field	Value
DOI	10.57992/nmrxiv.p6.s43.d124
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D124
Version
Author	Rischer M, Raguž L, Guo H, Keiff F, Diekert G, Goris T, Beemelmanns C.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:29:57.981842
MetadataModified	2024-09-23T09:34:08.721489
MetadataPublished	2022-10-28 10:01:50

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm PABBO BB-1H/D Z-GRD Z109128/0035 Temperature : 293 K magnetic field strength : 11.750343548185018 Tesla number of scans : 24 scans nuclear magnetic resonance pulse sequence : hsqcetgp Spectral Width : [7.99517089758945, 219.564018964223] number of data points : 17 points relaxation time measurement : 2.5 seconds

Data-Source Molecule ID	Data-Source
162998564	PubChem
163189520	PubChem
The data in this table is sourced from UniChem at EBI.