Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C72H75N32O22.BrH/c1-119-41-3-2-35-14-40-38-16-43-42(124-34-125-43)15-36(38)4-5-75(40)18-39(35)44(41)123-13-12-122-11-10-121-9-8-120-7-6-76-17-37(73-74-76)19-126-72-57-101-30-97-54-53-93(66(97)113)26-89-50-49-85(62(89)109)22-81-46-45-77(58(81)105)20-79-47-48-83(60(79)107)24-87-51-52-91(64(87)111)28-95-55-56(99(68(95)115)32-103(72)70(101)117)100-33-104(72)71(118)102(57)31-98(54)67(114)94(53)27-90(50)63(110)86(49)23-82(46)59(106)78(45)21-80(47)61(108)84(48)25-88(51)65(112)92(52)29-96(55)69(100)116;/h2-3,14-18,45-57H,4-13,19-34H2,1H3;1H/q+1;/p-1
SMILES COc1ccc2c(c1OCCOCCOCCOCCn1nnc(c1)COC13N4CN5C6N7CN1C(=O)N1C3N(C4=O)CN3C4N(C1)C(=O)N1C4N(C3=O)CN3C4N(C1)C(=O)N1C4N(C3=O)CN3C4N(C1)C(=O)N1CN8C(=O)N9CN%10C(=O)N%11CN(C7=O)C6N(C5=O)CN5C%11C%10N(C5=O)CN5C9C8N(C5=O)CN(C3=O)C41)c[n+]1c(-c3cc4OCOc4cc3CC1)c2.[Br-]
InChI Key SCCUVBVHKKLHOD-UHFFFAOYSA-M
Molecular Formula C72H75BrN32O22
Exact Mass 1820.471 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/SCCUVBVHKKLHOD-UHFFFAOYSA-M/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/SCCUVBVHKKLHOD-UHFFFAOYSA-M/CHMO0000593
Version
Author Changming Hu
Maintainer Chemotion Repository
Language english
MetadataPublished 2020-12-09
Related Molecule
  • 1-[[1-[2-[2-[2-[2-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3,5,8,10,13,15,18,20,23,25,28,30,33,35,36,38,40,42,46,48,50,52,54,56,58,60,62,64-octacosazadocosacyclo[30.3.3.36,7.311,12.316,17.321,22.326,27.22,36.231,38.13,35.15,8.110,13.115,18.120,23.125,28.130,33.140,46.142,64.148,50.152,54.156,58.160,62]heptacontane-39,41,43,44,45,47,49,51,53,55,57,59,61,63-tetradecone;bromide
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    154827529 PubChem
    The data in this table is sourced from UniChem at EBI.