Dataset
heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY)
Chemical Info
InChI | InChI=1S/C76H78N2S2/c1-73(2,3)57-25-37-63(38-26-57)77(64-39-27-58(28-40-64)74(4,5)6)61-33-21-55(22-34-61)69-45-47-71(79-69)67-49-51-13-17-53(67)19-15-52-14-18-54(20-16-51)68(50-52)72-48-46-70(80-72)56-23-35-62(36-24-56)78(65-41-29-59(30-42-65)75(7,8)9)66-43-31-60(32-44-66)76(10,11)12/h13-14,17-18,21-50H,15-16,19-20H2,1-12H3 |
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SMILES | CC(c1ccc(cc1)N(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)c1ccc(s1)c1cc2CCc3ccc(CCc1cc2)cc3c1ccc(s1)c1ccc(cc1)N(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)(C)C |
InChI Key | VSMLPIPFGGPRRP-UHFFFAOYSA-N |
Molecular Formula | C76H78N2S2 |
Exact Mass | 1083.576 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | 10.14272/VSMLPIPFGGPRRP-UHFFFAOYSA-N/CHMO0001071 |
License URL | |
Source | https://www.chemotion-repository.net/inchikey/VSMLPIPFGGPRRP-UHFFFAOYSA-N/CHMO0001071 |
Version | |
Author | Steffen Otterbach |
Maintainer | Chemotion Repository |
Language | english |
MetadataCreated | 2024-09-08T01:57:15.222600 |
MetadataModified | 2024-09-08T01:57:15.222605 |
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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169408876 | PubChem |
The data in this table is sourced from UniChem at EBI. |