Dataset

Pseudoxylallemycin B (5XHJ290).hmbc

Pseudoxylallemycin B (5XHJ290)

Chemical Info

molecular Image
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

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p6.s43.d120
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D120
Version
Author Rischer M, Raguž L, Guo H, Keiff F, Diekert G, Goris T, Beemelmanns C.
Maintainer
Language english
MetadataCreated 2024-04-22T16:45:31.628089
MetadataModified 2024-09-23T09:35:33.899238
MetadataPublished 2022-10-28 10:01:50
Field Value
Measurement Technique heteronuclear multiple bond 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 : 88 scans

nuclear magnetic resonance pulse sequence : hmbcgplpndqf

Spectral Width : [13.0129435364782, 222.019503419152]

number of data points : 11 points

relaxation time measurement : 1.5 seconds

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