Dataset

heteronuclear single quantum coherence (HSQC)

Chemical Info

InChI	InChI=1S/C36H27N9O6/c1-49-34(46)28-31(43-19-25(37-40-43)22-13-7-4-8-14-22)29(35(47)50-2)33(45-21-27(39-42-45)24-17-11-6-12-18-24)30(36(48)51-3)32(28)44-20-26(38-41-44)23-15-9-5-10-16-23/h4-21H,1-3H3
SMILES	COC(=O)c1c(n2nnc(c2)c2ccccc2)c(C(=O)OC)c(c(c1n1nnc(c1)c1ccccc1)C(=O)OC)n1nnc(c1)c1ccccc1
InChI Key	SSVWEQXUTXDPTL-UHFFFAOYSA-N
Molecular Formula	C36H27N9O6
Exact Mass	681.656 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/SSVWEQXUTXDPTL-UHFFFAOYSA-N/CHMO0000604
License URL
Source	https://www.chemotion-repository.net/inchikey/SSVWEQXUTXDPTL-UHFFFAOYSA-N/CHMO0000604
Version
Author	Lisa Schmidt
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T06:48:31.139763
MetadataModified	2024-09-07T22:21:47.754836
MetadataPublished	2022-06-23

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables

Data-Source Molecule ID	Data-Source
163407577	PubChem
The data in this table is sourced from UniChem at EBI.