Dataset
heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY)
Chemical Info
InChI | InChI=1S/C64H50N2O4S2/c1-67-47-21-25-57-53(35-47)54-36-48(68-2)22-26-58(54)65(57)45-17-13-43(14-18-45)61-29-31-63(71-61)51-33-39-5-9-41(51)11-7-40-6-10-42(12-8-39)52(34-40)64-32-30-62(72-64)44-15-19-46(20-16-44)66-59-27-23-49(69-3)37-55(59)56-38-50(70-4)24-28-60(56)66/h5-6,9-10,13-38H,7-8,11-12H2,1-4H3 |
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SMILES | COc1ccc2c(c1)c1cc(OC)ccc1n2c1ccc(cc1)c1ccc(s1)c1cc2CCc3ccc(CCc1cc2)cc3c1ccc(s1)c1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)OC)OC |
InChI Key | ZTMWUEFPXMDDBX-UHFFFAOYSA-N |
Molecular Formula | C64H50N2O4S2 |
Exact Mass | 975.223 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | 10.14272/ZTMWUEFPXMDDBX-UHFFFAOYSA-N/CHMO0001071 |
License URL | |
Source | https://www.chemotion-repository.net/inchikey/ZTMWUEFPXMDDBX-UHFFFAOYSA-N/CHMO0001071 |
Version | |
Author | Steffen Otterbach |
Maintainer | Chemotion Repository |
Language | english |
MetadataCreated | 2024-09-08T01:53:29.998888 |
MetadataModified | 2024-09-08T01:53:29.998894 |
MetadataPublished | 2023-11-13 |
Field | Value |
---|---|
Measurement Technique | heteronuclear single quantum coherence total correlation spectroscopy |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
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169408871 | PubChem |
The data in this table is sourced from UniChem at EBI. |