Dataset
heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY)
Chemical Info
InChI | InChI=1S/C20H18BrNO2/c1-23-19-11-7-17(8-12-19)22(16-5-3-15(21)4-6-16)18-9-13-20(24-2)14-10-18/h3-14H,1-2H3 |
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SMILES | COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)Br |
InChI Key | XXCDCFFPMMCPEE-UHFFFAOYSA-N |
Molecular Formula | C20H18BrNO2 |
Exact Mass | 384.266 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | 10.14272/XXCDCFFPMMCPEE-UHFFFAOYSA-N/CHMO0001071 |
License URL | |
Source | https://www.chemotion-repository.net/inchikey/XXCDCFFPMMCPEE-UHFFFAOYSA-N/CHMO0001071 |
Version | |
Author | Steffen Otterbach |
Maintainer | Chemotion Repository |
Language | english |
MetadataCreated | 2024-09-08T01:52:50.175629 |
MetadataModified | 2024-09-08T01:52:50.175636 |
MetadataPublished | 2023-11-13 |
Field | Value |
---|---|
Measurement Technique | heteronuclear single quantum coherence total correlation spectroscopy |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
SCHEMBL578301 | SureChEMBL |
15625409 | PubChem: Thomson Pharma |
J2.112.797C | Nikkaji |
CB32550526 | ChemicalBook |
ZINC000039060870 | ZINC |
10596161 | PubChem |
The data in this table is sourced from UniChem at EBI. |