Dataset
heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY)
Chemical Info
InChI | InChI=1S/C76H74N2S2/c1-73(2,3)53-25-33-65-61(43-53)62-44-54(74(4,5)6)26-34-66(62)77(65)57-29-21-51(22-30-57)69-37-39-71(79-69)59-41-47-13-17-49(59)19-15-48-14-18-50(20-16-47)60(42-48)72-40-38-70(80-72)52-23-31-58(32-24-52)78-67-35-27-55(75(7,8)9)45-63(67)64-46-56(76(10,11)12)28-36-68(64)78/h13-14,17-18,21-46H,15-16,19-20H2,1-12H3 |
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SMILES | CC(c1ccc2c(c1)c1cc(ccc1n2c1ccc(cc1)c1ccc(s1)c1cc2CCc3ccc(CCc1cc2)cc3c1ccc(s1)c1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C |
InChI Key | UJWZEMBRPRMIEA-UHFFFAOYSA-N |
Molecular Formula | C76H74N2S2 |
Exact Mass | 1079.544 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | 10.14272/UJWZEMBRPRMIEA-UHFFFAOYSA-N/CHMO0001071 |
License URL | |
Source | https://www.chemotion-repository.net/inchikey/UJWZEMBRPRMIEA-UHFFFAOYSA-N/CHMO0001071 |
Version | |
Author | Steffen Otterbach |
Maintainer | Chemotion Repository |
Language | english |
MetadataCreated | 2024-09-08T01:53:07.921280 |
MetadataModified | 2024-09-08T01:53:07.921285 |
MetadataPublished | 2023-11-13 |
Field | Value |
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Measurement Technique | heteronuclear single quantum coherence total correlation spectroscopy |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
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169408873 | PubChem |
The data in this table is sourced from UniChem at EBI. |