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EstercinA_spectra_UZH.tocsy

URL: https://nmrxiv.org/D3599

Dataset description:

This dataset contains NMR spectra obtained for the sample -EstercinA_spectra_UZH date: 2024-06-03T12:40:08.000Z isFt: true name: EstercinA_spectra_UZH/600 phc0: -142.7414,90 phc1:...

Source: EstercinA_spectra_UZH.tocsy

Chemical Info

molecular Image

InChI	InChI=1S/C123H170N32O35S3/c1-12-60(6)98(151-117(183)96(58(2)3)149-94(165)51-131-91(162)48-129-90(161)45-125)118(184)152-99(63(9)157)119(185)154-101-65(11)193-56-87-113(179)140-78(41-68-29-33-72(159)34-30-68)105(171)139-77(40-67-27-31-71(158)32-28-67)106(172)142-82(44-89(126)160)108(174)146-85-54-191-53-84(111(177)138-76(123(189)190)25-18-19-37-124)147-112(178)86(55-192-64(10)100(153-109(175)79(143-121(101)187)39-66-21-14-13-15-22-66)120(186)144-81(43-70-47-127-57-133-70)107(173)137-75(104(170)148-87)35-36-95(166)167)136-93(164)50-130-92(163)49-132-103(169)80(42-69-46-128-74-24-17-16-23-73(69)74)141-110(176)83(52-156)145-102(168)61(7)134-115(181)88-26-20-38-155(88)122(188)62(8)135-116(182)97(59(4)5)150-114(85)180/h13-17,21-24,27-34,46-47,57-61,63-65,75-88,96-101,128,156-159H,8,12,18-20,25-26,35-45,48-56,124-125H2,1-7,9-11H3,(H2,126,160)(H,127,133)(H,129,161)(H,130,163)(H,131,162)(H,132,169)(H,134,181)(H,135,182)(H,136,164)(H,137,173)(H,138,177)(H,139,171)(H,140,179)(H,141,176)(H,142,172)(H,143,187)(H,144,186)(H,145,168)(H,146,174)(H,147,178)(H,148,170)(H,149,165)(H,150,180)(H,151,183)(H,152,184)(H,153,175)(H,154,185)(H,166,167)(H,189,190)/t60-,61-,63+,64?,65?,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85?,86-,87-,88-,96-,97-,98-,99-,100?,101?/m0/s1
SMILES	C=C1NC(=O)[C@H](C(C)C)NC(=O)C2CSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CSC(C)C3NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)C(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CN)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(C)SC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC4=CNC=N4)NC3=O)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H](CC(N)=O)C(=O)N2)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O
InChI Key	BHCAOKZATNKCRH-SNMKSKEHSA-N

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Additional Information

Field	Value
Data last updated	February 3, 2025
Metadata last updated	February 3, 2025
Created	February 3, 2025
Format	HTML
License	Attribution-NonCommercial-ShareAlike 4.0 International
Id	b38cf938-86de-48dd-ae64-fdb39e7dc201
Package id	nmrxiv-d3599
Resource type	HTML
State	active