Dataset
heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY)
Chemical Info
InChI | InChI=1S/C60H42N2S2/c1-5-13-53-47(9-1)48-10-2-6-14-54(48)61(53)45-29-25-43(26-30-45)57-33-35-59(63-57)51-37-39-17-21-41(51)23-19-40-18-22-42(24-20-39)52(38-40)60-36-34-58(64-60)44-27-31-46(32-28-44)62-55-15-7-3-11-49(55)50-12-4-8-16-56(50)62/h1-18,21-22,25-38H,19-20,23-24H2 |
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SMILES | c1ccc2c(c1)n(c1ccc(cc1)c1ccc(s1)c1cc3CCc4ccc(CCc1cc3)cc4c1ccc(s1)c1ccc(cc1)n1c3ccccc3c3c1cccc3)c1c2cccc1 |
InChI Key | WHSOXNXKLMPMCN-UHFFFAOYSA-N |
Molecular Formula | C60H42N2S2 |
Exact Mass | 855.119 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | 10.14272/WHSOXNXKLMPMCN-UHFFFAOYSA-N/CHMO0001071 |
License URL | |
Source | https://www.chemotion-repository.net/inchikey/WHSOXNXKLMPMCN-UHFFFAOYSA-N/CHMO0001071 |
Version | |
Author | Steffen Otterbach |
Maintainer | Chemotion Repository |
Language | english |
MetadataCreated | 2024-09-08T01:57:00.204494 |
MetadataModified | 2024-09-08T01:57:00.204500 |
MetadataPublished | 2023-11-13 |
Field | Value |
---|---|
Measurement Technique | heteronuclear single quantum coherence total correlation spectroscopy |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
169408875 | PubChem |
The data in this table is sourced from UniChem at EBI. |