Dataset

heteronuclear single quantum coherence (HSQC)

Chemical Info

InChI	InChI=1S/C36H24Br3N9O6/c1-52-34(49)28-31(46-16-25(40-43-46)19-4-10-22(37)11-5-19)29(35(50)53-2)33(48-18-27(42-45-48)21-8-14-24(39)15-9-21)30(36(51)54-3)32(28)47-17-26(41-44-47)20-6-12-23(38)13-7-20/h4-18H,1-3H3
SMILES	COC(=O)c1c(n2nnc(c2)c2ccc(cc2)Br)c(C(=O)OC)c(c(c1n1nnc(c1)c1ccc(cc1)Br)C(=O)OC)n1nnc(c1)c1ccc(cc1)Br
InChI Key	HIJXLLJBVNQJME-UHFFFAOYSA-N
Molecular Formula	C36H24Br3N9O6
Exact Mass	918.344 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/HIJXLLJBVNQJME-UHFFFAOYSA-N/CHMO0000604
License URL
Source	https://www.chemotion-repository.net/inchikey/HIJXLLJBVNQJME-UHFFFAOYSA-N/CHMO0000604
Version
Author	Lisa Schmidt
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T06:47:41.781873
MetadataModified	2024-09-07T22:21:13.116202
MetadataPublished	2022-06-23

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables

Data-Source Molecule ID	Data-Source
163407589	PubChem
The data in this table is sourced from UniChem at EBI.