Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C72H60N2O12/c1-35(2)47-11-9-12-48(36(3)4)67(47)73-69(79)51-31-55(83-43-23-15-39(75)16-24-43)61-63-57(85-45-27-19-41(77)20-28-45)33-53-60-54(72(82)74(71(53)81)68-49(37(5)6)13-10-14-50(68)38(7)8)34-58(86-46-29-21-42(78)22-30-46)64(66(60)63)62-56(84-44-25-17-40(76)18-26-44)32-52(70(73)80)59(51)65(61)62/h9-38,51,53,75-78H,1-8H3
SMILES Oc1ccc(cc1)OC1=CC2C(=O)N(c3c(cccc3C(C)C)C(C)C)C(=O)c3c2c2c1c1C(=CC4c5c1c(c2c(c3)Oc1ccc(cc1)O)c(Oc1ccc(cc1)O)cc5C(=O)N(C4=O)c1c(cccc1C(C)C)C(C)C)Oc1ccc(cc1)O
InChI Key DGGMKOFHAXDTDG-UHFFFAOYSA-N
Exact Mass 1145.253 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DGGMKOFHAXDTDG-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/DGGMKOFHAXDTDG-UHFFFAOYSA-N/CHMO0001146
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-12-11
Related Molecule
  • 7,18-bis[2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(4-hydroxyphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),10,12,14,20,23-nonaene-6,8,17,19-tetrone
    • Field Value
    Measurement Technique 1H–13C heteronuclear single quantum coherence
    Measurement Variables
    date : 2025-11-16

    starting time : 19:11:12 UTC

    creator : Sylvia Vanderheiden-Schroen

    label : ComP-26071

    id : 355397

    Solvent : None

    temperature : 298.059263118003 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.