| SpectraBase Compound ID | 7Ofyzi0E9cb |
|---|---|
| InChI | InChI=1S/C49H77ClN6O12/c1-14-28(8)40-37(57)24-39(58)68-43(27(6)7)42(59)29(9)44(60)52-34(21-26(4)5)47(63)56-19-15-16-35(56)48(64)55(12)36(23-31-17-18-38(66-13)32(50)22-31)49(65)67-30(10)41(46(62)53-40)54-45(61)33(51-11)20-25(2)3/h17-18,22,25-30,33-37,40-41,43,51,57H,14-16,19-21,23-24H2,1-13H3,(H,52,60)(H,53,62)(H,54,61)/t28?,29-,30-,33?,34-,35-,36-,37-,40+,41-,43-/m0/s1 |
| InChIKey | VGJKFTIZGKPXLH-WDXXZCFQSA-N |
| Mol Weight | 977.6 g/mol |
| Molecular Formula | C49H77ClN6O12 |
| Exact Mass | 976.5288 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CP0sXllub6y |
|---|---|
| Name | N,O-DIMETHYL-O-CHLOROTYROSINE |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C49H77ClN6O12 |
| InChI | InChI=1S/C49H77ClN6O12/c1-14-28(8)40-37(57)24-39(58)68-43(27(6)7)42(59)29(9)44(60)52-34(21-26(4)5)47(63)56-19-15-16-35(56)48(64)55(12)36(23-31-17-18-38(66-13)32(50)22-31)49(65)67-30(10)41(46(62)53-40)54-45(61)33(51-11)20-25(2)3/h17-18,22,25-30,33-37,40-41,43,51,57H,14-16,19-21,23-24H2,1-13H3,(H,52,60)(H,53,62)(H,54,61)/t28?,29-,30-,33?,34-,35-,36-,37-,40+,41-,43-/m0/s1 |
| InChIKey | VGJKFTIZGKPXLH-WDXXZCFQSA-N |
| Literature Reference Author | S.ANKISETTY,S.I.KHAN,B.AVULA,D.GOCHFELD,I.A.KHAN,M.SLATTERY |
| Literature Reference Citation | MAR.DRUGS,11,4478(2013) |
| Literature Reference DOI | 10.3390/md11114478 |
| Molecular Weight | 977.636 g/mol |
| Source File Reference | UWBT6658 |