13C nuclear magnetic resonance spectroscopy...
URL: https://doi.org/10.14272/PUECKUBSTSEMFV-JZCOKTKISA-N/CHMO0000595
Dataset description:
dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
Chemical Info
| InChI | InChI=1S/C138H114N12O10/c1-7-9-11-13-15-33-79-159-133-123(139-111-43-29-31-45-113(111)149-133)77-75-121-119(145-125-81-103(91-35-21-17-22-36-91)105(83-127(125)147-121)93-39-25-19-26-40-93)73-71-117-115(141-129-85-107(95-53-61-99(62-54-95)135(151)155-3)109(87-131(129)143-117)97-57-65-101(66-58-97)137(153)157-5)69-51-89-47-49-90(50-48-89)52-70-116-118(144-132-88-110(98-59-67-102(68-60-98)138(154)158-6)108(86-130(132)142-116)96-55-63-100(64-56-96)136(152)156-4)72-74-120-122(76-78-124-134(160-80-34-16-14-12-10-8-2)150-114-46-32-30-44-112(114)140-124)148-128-84-106(94-41-27-20-28-42-94)104(82-126(128)146-120)92-37-23-18-24-38-92/h17-32,35-78,81-88H,7-16,33-34,79-80H2,1-6H3/b69-51+,70-52+,73-71+,74-72+,77-75+,78-76+ |
|---|---|
| SMILES | CCCCCCCCOc1nc2ccccc2nc1/C=C/c1nc2cc(-c3ccccc3)c(-c3ccccc3)cc2nc1/C=C/c1nc2cc(-c3ccc(C(=O)OC)cc3)c(-c3ccc(C(=O)OC)cc3)cc2nc1/C=C/c1ccc(/C=C/c2nc3cc(-c4ccc(C(=O)OC)cc4)c(-c4ccc(C(=O)OC)cc4)cc3nc2/C=C/c2nc3cc(-c4ccccc4)c(-c4ccccc4)cc3nc2/C=C/c2nc3ccccc3nc2OCCCCCCCC)cc1 |
| InChI Key | PUECKUBSTSEMFV-JZCOKTKISA-N |
| Molecular Formula | C138H114N12O10 |
| Exact Mass | 2100.504 g/mol |
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Additional Information
| Field | Value |
|---|---|
| Data last updated | unknown |
| Metadata last updated | October 6, 2022 |
| Created | unknown |
| Format | HTML |
| License | Attribution-ShareAlike 4.0 International (CC BY-SA 4.0) |
| Created | 2 years ago |
| Id | cb31f5d3-dfb6-463b-9f95-3465ce53e40d |
| Package id | 10-14272-pueckubstsemfv-jzcoktkisa-n-chmo0000595 |
| Resource type | HTML |
| State | active |